N-methyl-3-(2-oxoazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 629035
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCN1C(=O)CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H28N2O2/c1-21(18-11-7-9-16-8-4-5-10-17(16)18)19(23)13-15-22-14-6-2-3-12-20(22)24/h4-5,8,10,18H,2-3,6-7,9,11-15H2,1H3
• InChIKey: LNHYDLARIWFXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxoazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: N-methyl-3-(2-oxoazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: N-methyl-3-(2-oxo-1-azepanyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6018755
• LogD (pH = 7.4): 2.6018758
• Log P: 2.6018758
• 摩尔折射率: 95.5506 cm^3
• 极化性: 36.987083 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4