3-cyclopropaneamido-N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 754660
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-14-9-10-23-19(11-14)12-16(3)25(4)22(27)18-6-5-15(2)20(13-18)24-21(26)17-7-8-17/h5-6,9-11,13,16-17H,7-8,12H2,1-4H3,(H,24,26)
• InChIKey: YHGQBLCALDBREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N,4-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.791285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.360188
• LogD (pH = 7.4): 3.5542493
• Log P: 3.557448
• 摩尔折射率: 108.3261 cm^3
• 极化性: 40.580482 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6