3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-methyl-1-[1-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 411635
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(N(C(c1ncccc1)C)C)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c1-14(17-5-3-4-8-21-17)23(2)19(25)22-18-13-15(6-7-16(18)20)24-9-11-26-12-10-24/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)
• InChIKey: SNBXPKPTWNOYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-methyl-1-[1-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-methyl-1-[1-(pyridin-2-yl)ethyl]urea
• 别名: N'-(2-chloro-5-morpholin-4-ylphenyl)-N-methyl-N-(1-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.9683075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.960895
• LogD (pH = 7.4): 2.9751909
• Log P: 2.9753876
• 摩尔折射率: 104.1264 cm^3
• 极化性: 39.072712 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.09
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4