1-(3-chloro-4-ethoxyphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase编号: 795284
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H28ClN3O3/c1-2-26-17-6-5-15(13-16(17)20)21-18(24)22-19(7-3-4-8-19)14-23-9-11-25-12-10-23/h5-6,13H,2-4,7-12,14H2,1H3,(H2,21,22,24)
• InChIKey: IMMCCIYQBUMVHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.800199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4110277
• LogD (pH = 7.4): 2.8178236
• Log P: 2.9828827
• 摩尔折射率: 103.9074 cm^3
• 极化性: 39.95059 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.7
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6