methyl 3-(cyclobutylmethoxy)-5-[methyl(pyridin-2-ylmethyl)carbamoyl]benzoate

• ChemBase编号: 836020
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N(Cc1ncccc1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H24N2O4/c1-23(13-18-8-3-4-9-22-18)20(24)16-10-17(21(25)26-2)12-19(11-16)27-14-15-6-5-7-15/h3-4,8-12,15H,5-7,13-14H2,1-2H3
• InChIKey: LRCFAFKCQSOXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[methyl(pyridin-2-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[methyl(pyridin-2-ylmethyl)carbamoyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[methyl(2-pyridinylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9127755
• LogD (pH = 7.4): 2.930235
• Log P: 2.9304624
• 摩尔折射率: 101.8948 cm^3
• 极化性: 39.120018 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.12
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8