1-[3-(cyclopentyloxy)phenyl]-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylurea

• ChemBase编号: 784079
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(OC2CCCC2)ccc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-24(12-11-18-22-19(27-23-18)14-9-10-14)20(25)21-15-5-4-8-17(13-15)26-16-6-2-3-7-16/h4-5,8,13-14,16H,2-3,6-7,9-12H2,1H3,(H,21,25)
• InChIKey: IXDLHWCDTNAYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylurea
• 别名: N'-[3-(cyclopentyloxy)phenyl]-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.022948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7148132
• LogD (pH = 7.4): 3.7148123
• Log P: 3.7148132
• 摩尔折射率: 103.5462 cm^3
• 极化性: 38.63071 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7