4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-{4-[(methylcarbamoyl)methyl]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 696181
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H28N4O4/c1-20-18(25)11-14-3-5-15(6-4-14)21-19(26)23-8-2-7-22(9-10-23)16-12-27-13-17(16)24/h3-6,16-17,24H,2,7-13H2,1H3,(H,20,25)(H,21,26)/t16-,17-/m0/s1
• InChIKey: YDJYMTMVUIWLOB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-{4-[(methylcarbamoyl)methyl]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-{4-[(methylcarbamoyl)methyl]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-{4-[2-(methylamino)-2-oxoethyl]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.235625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3553197
• LogD (pH = 7.4): -0.78234965
• Log P: -0.5027445
• 摩尔折射率: 103.0403 cm^3
• 极化性: 39.224754 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4