N-(4-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 855041
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N(C(=O)COc1ccc(NC(=O)CC)cc1)(CC1CC1)CC1OCCC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C20H28N2O4/c1-2-19(23)21-16-7-9-17(10-8-16)26-14-20(24)22(12-15-5-6-15)13-18-4-3-11-25-18/h7-10,15,18H,2-6,11-14H2,1H3,(H,21,23)
• InChIKey: YJHMWHVRJYWXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(4-{[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(4-{2-[(cyclopropylmethyl)(tetrahydrofuran-2-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.7603855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.07138
• LogD (pH = 7.4): 2.07138
• Log P: 2.07138
• 摩尔折射率: 99.908 cm^3
• 极化性: 38.440968 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9