N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 582914
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCC1C(=O)OCC1)CCCCCC2
• Canonical SMILES: O=C(CCC1CCOC1=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C22H28N2O3/c25-21(10-8-16-11-12-27-22(16)26)23-14-15-7-9-20-18(13-15)17-5-3-1-2-4-6-19(17)24-20/h7,9,13,16,24H,1-6,8,10-12,14H2,(H,23,25)
• InChIKey: MXMVPXGJICCJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.766048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6068869
• LogD (pH = 7.4): 3.6068869
• Log P: 3.6068869
• 摩尔折射率: 104.8837 cm^3
• 极化性: 41.665512 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5