N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 607496
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(CN(C(=O)CCN2C(=O)CCCCC2)CC)c(ccc(c1)Cl)OC
• Canonical SMILES: CCN(C(=O)CCN1CCCCCC1=O)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H27ClN2O3/c1-3-21(14-15-13-16(20)8-9-17(15)25-2)19(24)10-12-22-11-6-4-5-7-18(22)23/h8-9,13H,3-7,10-12,14H2,1-2H3
• InChIKey: YBJVSROPQWTTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.416264
• LogD (pH = 7.4): 2.416264
• Log P: 2.416264
• 摩尔折射率: 99.3854 cm^3
• 极化性: 38.50937 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7