3-[1-(2-chlorophenyl)cyclopropyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 414425
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C1(NC(=O)Nc2ccc(OCC3OCCC3)cc2)(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1Cl)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C21H23ClN2O3/c22-19-6-2-1-5-18(19)21(11-12-21)24-20(25)23-15-7-9-16(10-8-15)27-14-17-4-3-13-26-17/h1-2,5-10,17H,3-4,11-14H2,(H2,23,24,25)
• InChIKey: RXWMJKMXFGJVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chlorophenyl)cyclopropyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[1-(2-chlorophenyl)cyclopropyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[1-(2-chlorophenyl)cyclopropyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.110233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0798554
• LogD (pH = 7.4): 4.0798554
• Log P: 4.0798554
• 摩尔折射率: 105.7305 cm^3
• 极化性: 40.613613 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.72
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6