1-(4-methoxy-2-methylphenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea

• ChemBase编号: 692693
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C17H26N2O3/c1-13-10-14(22-3)6-7-15(13)19-16(20)18-11-17(12-21-2)8-4-5-9-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,18,19,20)
• InChIKey: SILZPBLXAXTWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-methylphenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(4-methoxy-2-methylphenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-N'-(4-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.436326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8669076
• LogD (pH = 7.4): 2.8669076
• Log P: 2.8669076
• 摩尔折射率: 88.0668 cm^3
• 极化性: 33.482445 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.75
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6