N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 721553
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3OS/c1-12-16(22-13(2)19-12)11-17(21)18-8-10-20-9-7-14-5-3-4-6-15(14)20/h3-6H,7-11H2,1-2H3,(H,18,21)
• InChIKey: MBERWYPFNUEHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.5687065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0138314
• LogD (pH = 7.4): 2.022931
• Log P: 2.023048
• 摩尔折射率: 89.9364 cm^3
• 极化性: 33.807358 Å^3

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.07