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

• ChemBase编号: 656875
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c1-14-16(20)3-2-4-17(14)23-19(25)22-13-18(15-5-7-21-8-6-15)24-9-11-26-12-10-24/h2-8,18H,9-13H2,1H3,(H2,22,23,25)
• InChIKey: COBJLRPDDYNHAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.456924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1752884
• LogD (pH = 7.4): 2.576781
• Log P: 2.5852647
• 摩尔折射率: 103.5599 cm^3
• 极化性: 39.374043 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.76
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5