methyl 4-({4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}amino)benzoate

• ChemBase编号: 655149
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C18H27N3O4/c1-20(2)13-18(24)9-4-11-21(12-10-18)17(23)19-15-7-5-14(6-8-15)16(22)25-3/h5-8,24H,4,9-13H2,1-3H3,(H,19,23)
• InChIKey: KDIGVQCSPZDPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonylamino}benzoate
• 别名: methyl 4-[({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.640755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1695015
• LogD (pH = 7.4): -0.6607466
• Log P: 1.1060753
• 摩尔折射率: 97.694 cm^3
• 极化性: 36.934433 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5