3-(2-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}phenyl)-N-methylpropanamide

• ChemBase编号: 364171
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NC1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-21-19(24)11-10-14-6-4-5-9-18(14)23-20(25)22-17-12-15-7-2-3-8-16(15)13-17/h2-9,17H,10-13H2,1H3,(H,21,24)(H2,22,23,25)
• InChIKey: SGCIFBXQAZKADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}phenyl)-N-methylpropanamide
• IUPAC传统名: 3-(2-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}phenyl)-N-methylpropanamide
• 别名: 3-(2-{[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]amino}phenyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.262264
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.712927
• LogD (pH = 7.4): 2.7129264
• Log P: 2.712927
• 摩尔折射率: 99.4693 cm^3
• 极化性: 37.459953 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.61
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5