3-methyl-3-[2-(morpholin-4-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 373517
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N(CC(N1CCOCC1)C)C)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: O=C(N(CC(N1CCOCC1)C)C)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C22H30N4O2/c1-18(26-13-15-28-16-14-26)17-25(2)22(27)24-21-10-7-19(8-11-21)6-9-20-5-3-4-12-23-20/h3-5,7-8,10-12,18H,6,9,13-17H2,1-2H3,(H,24,27)
• InChIKey: SGOVUFYFJBQBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(morpholin-4-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-methyl-3-[2-(morpholin-4-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-methyl-N-(2-morpholin-4-ylpropyl)-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.739637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2568257
• LogD (pH = 7.4): 2.6610148
• Log P: 2.7340882
• 摩尔折射率: 112.661 cm^3
• 极化性: 42.94794 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7