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

• ChemBase编号: 455878
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)NCCc1ncccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-19(21-10-8-17-6-3-4-9-20-17)22-18-7-2-1-5-16(18)15-23-11-13-25-14-12-23/h1-7,9H,8,10-15H2,(H2,21,22,24)
• InChIKey: XPVJRXVCZVGYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.111809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8147698
• LogD (pH = 7.4): 1.6212391
• Log P: 1.6492684
• 摩尔折射率: 98.7445 cm^3
• 极化性: 37.571934 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.04
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6