3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-[(2-methylpyridin-4-yl)methyl]urea

• ChemBase编号: 729571
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCc2cc(ncc2)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCc1ccnc(c1)C
• InChI: InChI=1S/C19H21ClN4O3/c1-13-10-14(4-5-21-13)12-22-19(26)23-17-11-15(2-3-16(17)20)18(25)24-6-8-27-9-7-24/h2-5,10-11H,6-9,12H2,1H3,(H2,22,23,26)
• InChIKey: SLFVTMBZXWUUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-[(2-methylpyridin-4-yl)methyl]urea
• IUPAC传统名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-[(2-methylpyridin-4-yl)methyl]urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-[(2-methylpyridin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.010805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0215114
• LogD (pH = 7.4): 1.4140813
• Log P: 1.4227942
• 摩尔折射率: 104.2927 cm^3
• 极化性: 38.90565 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.21
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4