1-(2-cyclopropylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase编号: 655201
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1ccccc1C1CC1
• InChI: InChI=1S/C20H29N3O2/c24-19(21-18-6-2-1-5-17(18)16-7-8-16)22-20(9-3-4-10-20)15-23-11-13-25-14-12-23/h1-2,5-6,16H,3-4,7-15H2,(H2,21,22,24)
• InChIKey: KFUVXIBUTHYDAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.31

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.546496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3882884
• LogD (pH = 7.4): 2.7956488
• Log P: 2.9609847
• 摩尔折射率: 100.2794 cm^3
• 极化性: 38.395157 Å^3
• 极化表面积: 53.6 Å^2