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

• ChemBase编号: 733529
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCN1c2c(CC1)cccc2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-24(2)20(26)17-14-16(8-9-19(17)28-3)23-21(27)22-11-13-25-12-10-15-6-4-5-7-18(15)25/h4-9,14H,10-13H2,1-3H3,(H2,22,23,27)
• InChIKey: ASNOMYXLUCOPLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.822033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1837878
• LogD (pH = 7.4): 2.1909685
• Log P: 2.191061
• 摩尔折射率: 111.6566 cm^3
• 极化性: 40.837185 Å^3
• 极化表面积: 73.91 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: 1.63
• LOG S: -3.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6