N-[(4-hydroxyazepan-4-yl)methyl]-3-(3-methoxyphenyl)benzamide

• ChemBase编号: 766909
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1cc(c2cc(OC)ccc2)ccc1)NCC1(CCNCCC1)O
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C21H26N2O3/c1-26-19-8-3-6-17(14-19)16-5-2-7-18(13-16)20(24)23-15-21(25)9-4-11-22-12-10-21/h2-3,5-8,13-14,22,25H,4,9-12,15H2,1H3,(H,23,24)
• InChIKey: BXIYIZYPANZNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(3-methoxyphenyl)benzamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(3-methoxyphenyl)benzamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3'-methoxy-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.276052
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2750406
• LogD (pH = 7.4): -0.42607632
• Log P: 1.9319038
• 摩尔折射率: 102.6154 cm^3
• 极化性: 40.944416 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5