N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 314813
• 分子式: C24H26N4O2S2
• 平均质量: 466.61884
• 单一同位素质量: 466.14971809
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C[C@H]2NC(=S)N[C@@H](C2)C)nc2c(s1)cccc2
• Canonical SMILES: O=C(C[C@@H]1C[C@@H](C)NC(=S)N1)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H26N4O2S2/c1-13-7-15-10-17(12-25-21(29)11-16-9-14(2)26-24(31)27-16)30-22(15)18(8-13)23-28-19-5-3-4-6-20(19)32-23/h3-8,14,16-17H,9-12H2,1-2H3,(H,25,29)(H2,26,27,31)/t14-,16+,17?/m1/s1
• InChIKey: AUXHIBJKABPSSU-UMFITKPXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.184161
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8919392
• LogD (pH = 7.4): 3.892016
• Log P: 3.8920171
• 摩尔折射率: 140.1607 cm^3
• 极化性: 52.22363 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.53
• LOG S: -7.96
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5