N-ethyl-4-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-phenylbenzamide

• ChemBase编号: 478070
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)NCC2COCCC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)NCC1CCCOC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-2-25(20-8-4-3-5-9-20)21(26)18-10-12-19(13-11-18)24-22(27)23-15-17-7-6-14-28-16-17/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H2,23,24,27)
• InChIKey: HFDDMQMEBFTYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-phenylbenzamide
• IUPAC传统名: N-ethyl-4-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-phenylbenzamide
• 别名: N-ethyl-N-phenyl-4-({[(tetrahydro-2H-pyran-3-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.885688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8771892
• LogD (pH = 7.4): 2.8771877
• Log P: 2.8771892
• 摩尔折射率: 111.0871 cm^3
• 极化性: 41.803 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6