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

• ChemBase编号: 438276
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCCC1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c2C(=O)CCCc2n(c1C)CC1CCCO1)NC1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-14-17(12-20(25)22-15-6-2-3-7-15)21-18(9-4-10-19(21)24)23(14)13-16-8-5-11-26-16/h15-16H,2-13H2,1H3,(H,22,25)
• InChIKey: ZJHOPSWYTLQWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3761125
• LogD (pH = 7.4): 2.3761125
• Log P: 2.3761125
• 摩尔折射率: 101.8578 cm^3
• 极化性: 38.95632 Å^3
• 极化表面积: 60.33 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.46
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5