3-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 549953
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: C(=O)(c1cc(cc(c1)OC)Cl)NCC1(CCNCCC1)O
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C15H21ClN2O3/c1-21-13-8-11(7-12(16)9-13)14(19)18-10-15(20)3-2-5-17-6-4-15/h7-9,17,20H,2-6,10H2,1H3,(H,18,19)
• InChIKey: SIYIYZXYFLNYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 3-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-5-methoxybenzamide
• 别名: 3-chloro-N-[(4-hydroxy-4-azepanyl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.94259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.318221
• LogD (pH = 7.4): -1.4692558
• Log P: 0.88872313
• 摩尔折射率: 82.284 cm^3
• 极化性: 31.895683 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4