methyl 3-[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 694979
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N(C(=O)CCC(=O)OC)(Cc1ncccc1)CC(C)C
• Canonical SMILES: COC(=O)CCC(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C15H22N2O3/c1-12(2)10-17(11-13-6-4-5-9-16-13)14(18)7-8-15(19)20-3/h4-6,9,12H,7-8,10-11H2,1-3H3
• InChIKey: RQVSIUMEPAKCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]propanoate
• 别名: methyl 4-[isobutyl(pyridin-2-ylmethyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2027098
• LogD (pH = 7.4): 1.2201688
• Log P: 1.2203964
• 摩尔折射率: 75.5994 cm^3
• 极化性: 29.825048 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.27
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8