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

• ChemBase编号: 576517
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCC2CN(CC2)CCCOC)cc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H27N5O3/c1-14-22-23-18(27-14)16-4-6-17(7-5-16)21-19(25)20-12-15-8-10-24(13-15)9-3-11-26-2/h4-7,15H,3,8-13H2,1-2H3,(H2,20,21,25)
• InChIKey: QHIGGBHQVOYXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0426567
• LogD (pH = 7.4): -1.7154117
• Log P: 0.32774058
• 摩尔折射率: 116.4405 cm^3
• 极化性: 39.729645 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 8