N-{3-[(methylcarbamoyl)methyl]phenyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 349193
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-22-20(27)15-18-4-2-5-19(14-18)24-21(28)26-11-3-10-25(12-13-26)16-17-6-8-23-9-7-17/h2,4-9,14H,3,10-13,15-16H2,1H3,(H,22,27)(H,24,28)
• InChIKey: MWTFUPMRPLWTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(methylcarbamoyl)methyl]phenyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-{3-[(methylcarbamoyl)methyl]phenyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-{3-[2-(methylamino)-2-oxoethyl]phenyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.343152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.205419
• LogD (pH = 7.4): 0.43569106
• Log P: 0.79312456
• 摩尔折射率: 110.7888 cm^3
• 极化性: 41.770756 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -1.56
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5