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

• ChemBase编号: 571705
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1n(ccn1)C)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1nccn1C
• InChI: InChI=1S/C21H28N4O3/c1-14-16(11-20(27)23-12-19-22-8-9-24(19)2)21-17(6-3-7-18(21)26)25(14)13-15-5-4-10-28-15/h8-9,15H,3-7,10-13H2,1-2H3,(H,23,27)
• InChIKey: XVLAUAWBMSPMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[2-methyl-4-oxo-1-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.42195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37226105
• LogD (pH = 7.4): 0.90634674
• Log P: 0.9242562
• 摩尔折射率: 107.2357 cm^3
• 极化性: 40.50431 Å^3
• 极化表面积: 78.15 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: 0.19
• LOG S: -3.48
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6