N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 350055
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H21N3O2S/c1-22-15-7-6-13(24-2)10-12(15)11-16(22)19(23)20-9-8-18-21-14-4-3-5-17(14)25-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,23)
• InChIKey: SEMMPWQUMZSONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.985418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.83902
• LogD (pH = 7.4): 2.839806
• Log P: 2.839816
• 摩尔折射率: 98.5999 cm^3
• 极化性: 38.328716 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.39
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5