3-(butan-2-yl)-1-[4-(morpholin-4-ylmethyl)phenyl]-3-(pyridin-4-ylmethyl)urea

• ChemBase编号: 383094
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(cc1)CN1CCOCC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18(2)26(17-20-8-10-23-11-9-20)22(27)24-21-6-4-19(5-7-21)16-25-12-14-28-15-13-25/h4-11,18H,3,12-17H2,1-2H3,(H,24,27)
• InChIKey: PFNVZQDEXLAQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-1-[4-(morpholin-4-ylmethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-[4-(morpholin-4-ylmethyl)phenyl]-3-(pyridin-4-ylmethyl)-3-(sec-butyl)urea
• 别名: N-(sec-butyl)-N'-[4-(morpholin-4-ylmethyl)phenyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.352722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3861026
• LogD (pH = 7.4): 2.7435265
• Log P: 2.8503652
• 摩尔折射率: 113.1554 cm^3
• 极化性: 43.095497 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: 1.61
• LOG S: -2.06
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7