1-(3-ethoxyphenyl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea

• ChemBase编号: 542406
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(Nc1cc(OCC)ccc1)N(CCC1(O)CCCC1)C
• Canonical SMILES: CCOc1cccc(c1)NC(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C17H26N2O3/c1-3-22-15-8-6-7-14(13-15)18-16(20)19(2)12-11-17(21)9-4-5-10-17/h6-8,13,21H,3-5,9-12H2,1-2H3,(H,18,20)
• InChIKey: HXFWRPCSOOSWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethoxyphenyl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea
• IUPAC传统名: 1-(3-ethoxyphenyl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea
• 别名: N'-(3-ethoxyphenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.01824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1722279
• LogD (pH = 7.4): 2.1722267
• Log P: 2.1722279
• 摩尔折射率: 88.0634 cm^3
• 极化性: 33.48685 Å^3
• 极化表面积: 61.8 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: 2.79
• LOG S: -3.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6