N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 556916
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(N(C1CC1)Cc1ccncc1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N(C1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H25N3O/c1-15-6-4-5-7-18(15)19(22(2)3)20(24)23(17-8-9-17)14-16-10-12-21-13-11-16/h4-7,10-13,17,19H,8-9,14H2,1-3H3
• InChIKey: LGNMLDMKIBFJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6786394
• LogD (pH = 7.4): 2.402714
• Log P: 2.7307782
• 摩尔折射率: 96.7543 cm^3
• 极化性: 37.53465 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.63
• LOG S: -2.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6