4-(dimethylamino)-N-(3-methoxy-4-methylphenyl)azepane-1-carboxamide

• ChemBase编号: 574646
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H27N3O2/c1-13-7-8-14(12-16(13)22-4)18-17(21)20-10-5-6-15(9-11-20)19(2)3/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,18,21)
• InChIKey: SGPHCVKZWALKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-(3-methoxy-4-methylphenyl)azepane-1-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N-(3-methoxy-4-methylphenyl)azepane-1-carboxamide
• 别名: 4-(dimethylamino)-N-(3-methoxy-4-methylphenyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2120856
• LogD (pH = 7.4): -0.14016469
• Log P: 2.2246816
• 摩尔折射率: 90.9912 cm^3
• 极化性: 34.31275 Å^3
• 极化表面积: 44.81 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: 2.38
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3