methyl 3-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-4-methoxybenzoate

• ChemBase编号: 650623
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CC1CCCO1)CC1CCC1)C(=O)OC
• InChI: InChI=1S/C20H28N2O5/c1-25-18-9-8-15(19(23)26-2)11-17(18)21-20(24)22(12-14-5-3-6-14)13-16-7-4-10-27-16/h8-9,11,14,16H,3-7,10,12-13H2,1-2H3,(H,21,24)
• InChIKey: QZWRFEWBOAKKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-4-methoxybenzoate
• IUPAC传统名: methyl 3-{[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}-4-methoxybenzoate
• 别名: methyl 3-({[(cyclobutylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.667262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8143032
• LogD (pH = 7.4): 2.8142812
• Log P: 2.8143034
• 摩尔折射率: 102.6773 cm^3
• 极化性: 39.12996 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8