3-(4-methoxy-3,5-dimethylphenyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea

• ChemBase编号: 418881
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-15-12-18(13-16(2)20(15)27-3)24-21(26)23-14-19(17-4-6-22-7-5-17)25-8-10-28-11-9-25/h4-7,12-13,19H,8-11,14H2,1-3H3,(H2,23,24,26)
• InChIKey: MKAIPJGDALJMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylphenyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylphenyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• 别名: N-(4-methoxy-3,5-dimethylphenyl)-N'-(2-morpholin-4-yl-2-pyridin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.236085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9166054
• LogD (pH = 7.4): 2.3281538
• Log P: 2.33697
• 摩尔折射率: 110.2595 cm^3
• 极化性: 41.782864 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.53
• LOG S: -2.01
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6