4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 399355
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H25N3O4/c1-13-10-14-4-2-5-15(18(14)26-13)20-19(24)22-7-3-6-21(8-9-22)16-11-25-12-17(16)23/h2,4-5,10,16-17,23H,3,6-9,11-12H2,1H3,(H,20,24)/t16-,17-/m0/s1
• InChIKey: DKLNWCRXFUNCBK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.465042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99935496
• LogD (pH = 7.4): 0.5464626
• Log P: 0.8014585
• 摩尔折射率: 99.0046 cm^3
• 极化性: 38.605114 Å^3
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 2