3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 562306
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(onc1CCNC(=O)Nc1cc2c(cc1C)OCCO2)C1CCCC1
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-12-10-15-16(26-9-8-25-15)11-14(12)21-19(24)20-7-6-17-22-18(27-23-17)13-4-2-3-5-13/h10-11,13H,2-9H2,1H3,(H2,20,21,24)
• InChIKey: KORABYLPSISROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.885755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1736395
• LogD (pH = 7.4): 3.1736395
• Log P: 3.1736395
• 摩尔折射率: 100.9737 cm^3
• 极化性: 37.433475 Å^3
• 极化表面积: 98.51 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: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 5