4-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide

• ChemBase编号: 595325
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1ccc(C(=O)NCCc2ccccc2)cc1)NCC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCCc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-21(23-13-10-17-4-2-1-3-5-17)19-6-8-20(9-7-19)25-22(27)24-16-18-11-14-28-15-12-18/h1-9,18H,10-16H2,(H,23,26)(H2,24,25,27)
• InChIKey: BWAUQNKMEVHSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• 别名: N-(2-phenylethyl)-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.981262
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.610324
• LogD (pH = 7.4): 2.6103232
• Log P: 2.6103241
• 摩尔折射率: 111.1306 cm^3
• 极化性: 41.622444 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7