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

• ChemBase编号: 405052
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C[C@H]1NC(=S)N[C@@H](C1)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C25H29N3O4S/c1-14-8-16-11-18(13-26-22(29)12-17-10-15(2)27-25(33)28-17)32-23(16)21(9-14)19-6-4-5-7-20(19)24(30)31-3/h4-9,15,17-18H,10-13H2,1-3H3,(H,26,29)(H2,27,28,33)/t15-,17+,18?/m1/s1
• InChIKey: LSFZEEKVZCVACF-OEQNEYKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17919
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.377723
• LogD (pH = 7.4): 3.377723
• Log P: 3.3777232
• 摩尔折射率: 131.1499 cm^3
• 极化性: 52.012615 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.3
• LOG S: -7.14
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6