N-(3-chloro-4-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 701460
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H23ClN4O2/c1-14-13-21-7-6-17(14)23-8-3-9-24(11-10-23)19(25)22-15-4-5-18(26-2)16(20)12-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25)
• InChIKey: IQHFPBNFIVEGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.686747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8806189
• LogD (pH = 7.4): 1.9408181
• Log P: 2.8650846
• 摩尔折射率: 104.9574 cm^3
• 极化性: 39.000477 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3