4-(dimethylamino)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]naphthalene-1-carboxamide

• ChemBase编号: 647619
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C(=O)(c1c2c(c(cc1)N(C)C)cccc2)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc(c2c1cccc2)N(C)C)C)C
• InChI: InChI=1S/C23H27N3O/c1-16-12-13-24-18(14-16)15-17(2)26(5)23(27)21-10-11-22(25(3)4)20-9-7-6-8-19(20)21/h6-14,17H,15H2,1-5H3
• InChIKey: YQJBZPBSFHGLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]naphthalene-1-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]naphthalene-1-carboxamide
• 别名: 4-(dimethylamino)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.916638
• LogD (pH = 7.4): 4.1207128
• Log P: 4.1240406
• 摩尔折射率: 111.9015 cm^3
• 极化性: 43.37119 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5