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

• ChemBase编号: 365450
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)C(=O)OC)Cc1ccncc1)C
• InChI: InChI=1S/C19H22N2O3/c1-4-14(2)21(13-15-9-11-20-12-10-15)18(22)16-5-7-17(8-6-16)19(23)24-3/h5-12,14H,4,13H2,1-3H3
• InChIKey: UZFUKUFWFLJRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(butan-2-yl)(pyridin-4-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 4-[(pyridin-4-ylmethyl)(sec-butyl)carbamoyl]benzoate
• 别名: methyl 4-{[sec-butyl(pyridin-4-ylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9678235
• LogD (pH = 7.4): 3.0758018
• Log P: 3.0774212
• 摩尔折射率: 93.1022 cm^3
• 极化性: 35.478004 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.65
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7