2,6-dihydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 729908
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(O)cccc1O
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H18N2O3/c1-19(18(23)17-15(21)7-4-8-16(17)22)11-12-20-10-9-13-5-2-3-6-14(13)20/h2-10,21-22H,11-12H2,1H3
• InChIKey: VUZMRFALEKDCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 2,6-dihydroxy-N-[2-(indol-1-yl)ethyl]-N-methylbenzamide
• 别名: 2,6-dihydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.025278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0869823
• LogD (pH = 7.4): 3.9957097
• Log P: 4.0882664
• 摩尔折射率: 88.9638 cm^3
• 极化性: 34.693268 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.39
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4