3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2,6-dimethoxypyridin-3-yl)urea

• ChemBase编号: 499933
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(NC(=O)NCCN2c3c(CC2)cccc3)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-24-16-8-7-14(17(21-16)25-2)20-18(23)19-10-12-22-11-9-13-5-3-4-6-15(13)22/h3-8H,9-12H2,1-2H3,(H2,19,20,23)
• InChIKey: BPPIHNDWQZYILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2,6-dimethoxypyridin-3-yl)urea
• IUPAC传统名: 3-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(2,6-dimethoxypyridin-3-yl)urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-(2,6-dimethoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.393709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6993563
• LogD (pH = 7.4): 2.7065058
• Log P: 2.70664
• 摩尔折射率: 97.7181 cm^3
• 极化性: 35.959633 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6