3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-(cyclohex-1-en-1-ylmethyl)urea

• ChemBase编号: 864961
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCC2=CCCCC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCC1=CCCCC1
• InChI: InChI=1S/C19H24ClN3O3/c20-16-7-6-15(18(24)23-8-10-26-11-9-23)12-17(16)22-19(25)21-13-14-4-2-1-3-5-14/h4,6-7,12H,1-3,5,8-11,13H2,(H2,21,22,25)
• InChIKey: JYQVNGOKGOKZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-(cyclohex-1-en-1-ylmethyl)urea
• IUPAC传统名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-(cyclohex-1-en-1-ylmethyl)urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-(cyclohex-1-en-1-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.012247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5712807
• LogD (pH = 7.4): 2.5712707
• Log P: 2.571281
• 摩尔折射率: 103.7635 cm^3
• 极化性: 38.512295 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4