N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide

• ChemBase编号: 558343
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(C1N(C)CCCCC1)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)C1CCCCCN1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-20-11-4-2-3-6-17(20)18(23)21(12-5-13-22)14-15-7-9-16(19)10-8-15/h7-10,17,22H,2-6,11-14H2,1H3
• InChIKey: MJDCHQXLSBSFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20440061
• LogD (pH = 7.4): 1.5673275
• Log P: 2.513829
• 摩尔折射率: 94.7517 cm^3
• 极化性: 36.91226 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6