3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-(cyclohex-1-en-1-ylmethyl)urea

• ChemBase编号: 339762
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NCC2=CCCCC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NCC1=CCCCC1
• InChI: InChI=1S/C19H24ClN3O2/c20-16-9-8-15(18(24)23-10-4-5-11-23)12-17(16)22-19(25)21-13-14-6-2-1-3-7-14/h6,8-9,12H,1-5,7,10-11,13H2,(H2,21,22,25)
• InChIKey: DEZUSTLIQRUHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-(cyclohex-1-en-1-ylmethyl)urea
• IUPAC传统名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-(cyclohex-1-en-1-ylmethyl)urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(cyclohex-1-en-1-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.012313
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1955786
• LogD (pH = 7.4): 3.1955688
• Log P: 3.1955788
• 摩尔折射率: 102.23 cm^3
• 极化性: 37.793022 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4