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

• ChemBase编号: 646675
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)Cc1sc(nc1C)C)C
• Canonical SMILES: O=C(N(CCn1c(C)cc2c1cccc2)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3OS/c1-13-11-16-7-5-6-8-17(16)22(13)10-9-21(4)19(23)12-18-14(2)20-15(3)24-18/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: QITXGCVCLGDERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6189108
• LogD (pH = 7.4): 2.6207674
• Log P: 2.620791
• 摩尔折射率: 98.2278 cm^3
• 极化性: 38.59464 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.25
• LOG S: -4.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5