N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 766153
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1nccs1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C22H31N3O2S/c1-14(2)12-25-15(3)16(21-17(25)10-22(4,5)11-18(21)26)9-20(27)24(6)13-19-23-7-8-28-19/h7-8,14H,9-13H2,1-6H3
• InChIKey: VEUQVKOJIKDUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1141057
• LogD (pH = 7.4): 3.114297
• Log P: 3.1142993
• 摩尔折射率: 114.0025 cm^3
• 极化性: 43.406902 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5