1-(furan-2-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(quinolin-7-yl)urea

• ChemBase编号: 344944
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)Nc1cc2ncccc2cc1
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C21H24N4O3/c26-21(23-18-6-5-17-3-1-7-22-20(17)15-18)25(16-19-4-2-12-28-19)9-8-24-10-13-27-14-11-24/h1-7,12,15H,8-11,13-14,16H2,(H,23,26)
• InChIKey: YUUJAVISOZWYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(quinolin-7-yl)urea
• IUPAC传统名: 1-(furan-2-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(quinolin-7-yl)urea
• 别名: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)-N'-quinolin-7-ylurea

理论计算性质

JChem

• Acid pKa: 13.10288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5264652
• LogD (pH = 7.4): 2.0543606
• Log P: 2.0672812
• 摩尔折射率: 107.4095 cm^3
• 极化性: 41.94911 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6