N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 580101
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O/c1-16-4-2-5-18(14-16)21-19(24)23-11-3-10-22(12-13-23)15-17-6-8-20-9-7-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,21,24)
• InChIKey: ZXCPXUWNZCIMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -1.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.64

JChem

• 摩尔折射率: 97.8035 cm^3
• 极化性: 36.80912 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.422308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24939421
• LogD (pH = 7.4): 1.8922126
• Log P: 2.2520642