3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 408853
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c25-21(22-8-7-16-5-6-19-20(13-16)28-15-27-19)23-18-4-2-1-3-17(18)14-24-9-11-26-12-10-24/h1-6,13H,7-12,14-15H2,(H2,22,23,25)
• InChIKey: VCPNHJFEVIKKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.1121025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.669847
• LogD (pH = 7.4): 2.4329064
• Log P: 2.4603508
• 摩尔折射率: 107.2461 cm^3
• 极化性: 40.942554 Å^3
• 极化表面积: 72.06 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: 2.12
• LOG S: -3.81
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6