N-(2-methoxyethyl)-2-methyl-3-({[(1R)-1-phenylpropyl]carbamoyl}amino)benzamide

• ChemBase编号: 819321
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1c(c(C(=O)NCCOC)ccc1)C)N[C@@H](c1ccccc1)CC
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N[C@@H](c1ccccc1)CC
• InChI: InChI=1S/C21H27N3O3/c1-4-18(16-9-6-5-7-10-16)23-21(26)24-19-12-8-11-17(15(19)2)20(25)22-13-14-27-3/h5-12,18H,4,13-14H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
• InChIKey: YXTYAOHWVMLWRE-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-3-({[(1R)-1-phenylpropyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-3-({[(1R)-1-phenylpropyl]carbamoyl}amino)benzamide
• 别名: N-(2-methoxyethyl)-2-methyl-3-[({[(1R)-1-phenylpropyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.374223
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3054192
• LogD (pH = 7.4): 3.305419
• Log P: 3.3054194
• 摩尔折射率: 108.1096 cm^3
• 极化性: 40.431026 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8