1-[3-(cyclopentyloxy)phenyl]-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 454209
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C(C)C)CN(C(=O)Nc1cc(OC2CCCC2)ccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-13(2)18-21-17(22-26-18)12-23(3)19(24)20-14-7-6-10-16(11-14)25-15-8-4-5-9-15/h6-7,10-11,13,15H,4-5,8-9,12H2,1-3H3,(H,20,24)
• InChIKey: OEKAPRVQZVFSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• 别名: N'-[3-(cyclopentyloxy)phenyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.977574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9944673
• LogD (pH = 7.4): 3.994466
• Log P: 3.9944673
• 摩尔折射率: 100.649 cm^3
• 极化性: 37.514297 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.77
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6