3-(4-chloro-3-methylphenyl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 423839
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)C)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c1-14-12-15(5-6-16(14)20)23-19(25)22-13-18(17-4-2-3-7-21-17)24-8-10-26-11-9-24/h2-7,12,18H,8-11,13H2,1H3,(H2,22,23,25)
• InChIKey: FRTRMLVRFSXJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-3-methylphenyl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(4-chloro-3-methylphenyl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• 别名: N-(4-chloro-3-methylphenyl)-N'-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.549731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7240107
• LogD (pH = 7.4): 2.8175905
• Log P: 2.8189256
• 摩尔折射率: 103.1128 cm^3
• 极化性: 39.371204 Å^3
• 极化表面积: 66.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.67
• 极化表面积: 66.49 Å^2