methyl 3-[(butan-2-yl)(pyridin-4-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 777338
• 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)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCC(=O)OC)Cc1ccncc1)C
• InChI: InChI=1S/C15H22N2O3/c1-4-12(2)17(11-13-7-9-16-10-8-13)14(18)5-6-15(19)20-3/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: YVAKRXIDEJUWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(butan-2-yl)(pyridin-4-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(pyridin-4-ylmethyl)(sec-butyl)carbamoyl]propanoate
• 别名: methyl 4-[sec-butyl(pyridin-4-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): 1.0809258
• LogD (pH = 7.4): 1.1889071
• Log P: 1.1905267
• 摩尔折射率: 76.0688 cm^3
• 极化性: 29.823957 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: 1.48
• LOG S: -1.19
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8