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

• ChemBase编号: 336768
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O3/c1-2-28-21-6-4-3-5-19(21)11-12-23-22(26)24-20-9-7-18(8-10-20)17-25-13-15-27-16-14-25/h3-10H,2,11-17H2,1H3,(H2,23,24,26)
• InChIKey: LZHMOAXXGPPZHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6808681
• LogD (pH = 7.4): 2.9308736
• Log P: 3.036254
• 摩尔折射率: 112.691 cm^3
• 极化性: 42.82985 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.31
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8