1-(2-chloro-6-methylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase编号: 341436
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(Nc1c(Cl)cccc1C)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-14-5-4-6-15(19)16(14)20-17(23)21-18(7-2-3-8-18)13-22-9-11-24-12-10-22/h4-6H,2-3,7-13H2,1H3,(H2,20,21,23)
• InChIKey: GEKZKFUQUPEMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• IUPAC传统名: 1-(2-chloro-6-methylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• 别名: N-(2-chloro-6-methylphenyl)-N'-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 12.239877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7509834
• LogD (pH = 7.4): 3.1403663
• Log P: 3.2971675
• 摩尔折射率: 97.7368 cm^3
• 极化性: 37.33378 Å^3
• 极化表面积: 53.6 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: 2.97
• LOG S: -4.3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4