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

• ChemBase编号: 610789
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1nc(c[nH]1)C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-14(2)12-27-16(4)17(22-18(27)9-23(5,6)10-19(22)28)8-21(29)26(7)13-20-24-11-15(3)25-20/h11,14H,8-10,12-13H2,1-7H3,(H,24,25)
• InChIKey: JIWOMTMNKVDARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-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-[(4-methyl-1H-imidazol-2-yl)methyl]-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-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.999378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8399239
• LogD (pH = 7.4): 2.449191
• Log P: 2.4684067
• 摩尔折射率: 116.3404 cm^3
• 极化性: 44.20416 Å^3
• 极化表面积: 70.99 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: 1
• Log P: 2.93
• LOG S: -5.41
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5