3-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)urea

• ChemBase编号: 473248
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(Nc1c(OC)cccc1)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C15H22N2O3/c1-19-11-15(9-5-6-10-15)17-14(18)16-12-7-3-4-8-13(12)20-2/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,16,17,18)
• InChIKey: GCILHSSBRSEWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-(2-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.960374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1749103
• LogD (pH = 7.4): 2.174899
• Log P: 2.1749105
• 摩尔折射率: 78.3039 cm^3
• 极化性: 29.883059 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.07
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5