2-({4-[4-(dimethylamino)azepane-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 546323
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-19(2)16-5-4-11-21(12-10-16)18(23)15-6-8-17(9-7-15)20(3)13-14-22/h6-9,16,22H,4-5,10-14H2,1-3H3
• InChIKey: SKFLQRMMMNPFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(dimethylamino)azepane-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(dimethylamino)azepane-1-carbonyl]phenyl}(methyl)amino)ethanol
• 别名: 2-[(4-{[4-(dimethylamino)azepan-1-yl]carbonyl}phenyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2035162
• LogD (pH = 7.4): -1.1315238
• Log P: 1.2333488
• 摩尔折射率: 95.7464 cm^3
• 极化性: 35.970978 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5