methyl 2-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}benzoate

• ChemBase编号: 517571
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-9-10-20-15(11-13)12-14(2)21(3)18(22)16-7-5-6-8-17(16)19(23)24-4/h5-11,14H,12H2,1-4H3
• InChIKey: WZNPEQIPTGDGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 2-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}benzoate
• 别名: methyl 2-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.832737
• LogD (pH = 7.4): 3.0267985
• Log P: 3.0299969
• 摩尔折射率: 93.048 cm^3
• 极化性: 35.40531 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.09
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6