N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 830683
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H23N3OS/c1-12(2)18-20-13(3)16(23-18)17(22)19-9-11-21-10-8-14-6-4-5-7-15(14)21/h4-7,12H,8-11H2,1-3H3,(H,19,22)
• InChIKey: KMTVGDWNLRRRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.855204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2790263
• LogD (pH = 7.4): 3.286311
• Log P: 3.2864046
• 摩尔折射率: 95.0864 cm^3
• 极化性: 35.451267 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5