4-{[methyl(oxolan-3-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide

• ChemBase编号: 705715
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(CC1COCC1)C)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(N(CC1COCC1)C)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-25(15-18-12-14-28-16-18)22(27)24-20-9-7-19(8-10-20)21(26)23-13-11-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IOWPNAOAVUFYMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.854303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.430988
• LogD (pH = 7.4): 2.430987
• Log P: 2.4309883
• 摩尔折射率: 111.3275 cm^3
• 极化性: 41.622417 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7