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

• ChemBase编号: 346305
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCc1cccnc1
• InChI: InChI=1S/C19H22N2O/c1-21(19(22)12-11-15-6-5-13-20-14-15)18-10-4-8-16-7-2-3-9-17(16)18/h2-3,5-7,9,13-14,18H,4,8,10-12H2,1H3
• InChIKey: JLSLPUMIHMBBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: N-methyl-3-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: N-methyl-3-(3-pyridinyl)-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): 3.0996542
• LogD (pH = 7.4): 3.1902437
• Log P: 3.191566
• 摩尔折射率: 88.2197 cm^3
• 极化性: 34.168625 Å^3
• 极化表面积: 33.2 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: 2.78
• LOG S: -2.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4