1-(6-methoxypyridin-3-yl)-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 364325
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-24-17-9-8-15(13-20-17)21-18(23)19-10-12-22-11-4-6-14-5-2-3-7-16(14)22/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H2,19,21,23)
• InChIKey: XIUAWZSPSRTOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyridin-3-yl)-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(6-methoxypyridin-3-yl)urea
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-(6-methoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.568204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6677866
• LogD (pH = 7.4): 2.7138004
• Log P: 2.7144225
• 摩尔折射率: 95.5424 cm^3
• 极化性: 35.263226 Å^3
• 极化表面积: 66.49 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: 2.95
• LOG S: -4.1
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5