5-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 448689
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N(C)C)c(ccc(NC(=O)NC2Cc3c(C2)cccc3)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-23(2)19(24)17-12-15(8-9-18(17)26-3)21-20(25)22-16-10-13-6-4-5-7-14(13)11-16/h4-9,12,16H,10-11H2,1-3H3,(H2,21,22,25)
• InChIKey: PICDUBDTJKZRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-{[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]amino}-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.799127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3541977
• LogD (pH = 7.4): 2.3541975
• Log P: 2.3541977
• 摩尔折射率: 102.1768 cm^3
• 极化性: 37.925045 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4