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

• ChemBase编号: 508431
• 分子式: C24H26ClN3O4S
• 平均质量: 487.99894
• 单一同位素质量: 487.13325501
• SMILES: C1(=S)N[C@H](CC(=O)NCC2Oc3c(cc(cc3Cl)c3cc(C(=O)OC)ccc3)C2)C[C@H](N1)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C24H26ClN3O4S/c1-13-6-18(28-24(33)27-13)11-21(29)26-12-19-9-17-8-16(10-20(25)22(17)32-19)14-4-3-5-15(7-14)23(30)31-2/h3-5,7-8,10,13,18-19H,6,9,11-12H2,1-2H3,(H,26,29)(H2,27,28,33)/t13-,18+,19?/m1/s1
• InChIKey: JKZRWBJFBRUTGQ-OJBAKJFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1184435
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4683464
• LogD (pH = 7.4): 3.4683464
• Log P: 3.4683464
• 摩尔折射率: 130.9135 cm^3
• 极化性: 52.12409 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: 4.62
• LOG S: -8.27
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6