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

• ChemBase编号: 663919
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: n1(c2c(c(c1C)CC(=O)NCCc1occc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCCc1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-15-18(13-21(26)23-10-9-16-5-3-11-27-16)22-19(7-2-8-20(22)25)24(15)14-17-6-4-12-28-17/h3,5,11,17H,2,4,6-10,12-14H2,1H3,(H,23,26)
• InChIKey: UGGUSEDWJPDCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-[2-(2-furyl)ethyl]-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: 15.234065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.86609
• LogD (pH = 7.4): 1.86609
• Log P: 1.86609
• 摩尔折射率: 107.3135 cm^3
• 极化性: 40.63216 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.2
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7