N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 432528
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22N2O3/c24-21(10-9-15-13-23-18-6-2-1-5-17(15)18)22-12-11-16-14-25-19-7-3-4-8-20(19)26-16/h1-8,13,16,23H,9-12,14H2,(H,22,24)
• InChIKey: RVVMBRLKLLGVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• 极化性: 39.8572 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.544382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0056384
• LogD (pH = 7.4): 3.0056384
• Log P: 3.0056384
• 摩尔折射率: 99.354 cm^3

Provided by Chembridge

• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.24