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

• ChemBase编号: 768743
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)N(CCC1(O)CCCC1)C
• Canonical SMILES: O=C(N(CCC1(O)CCCC1)C)Nc1ccccc1C1CC1
• InChI: InChI=1S/C18H26N2O2/c1-20(13-12-18(22)10-4-5-11-18)17(21)19-16-7-3-2-6-15(16)14-8-9-14/h2-3,6-7,14,22H,4-5,8-13H2,1H3,(H,19,21)
• InChIKey: MKFXLBXLPASULU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.438801
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7543743
• LogD (pH = 7.4): 2.754374
• Log P: 2.7543743
• 摩尔折射率: 89.2402 cm^3
• 极化性: 33.840595 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5