N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 738581
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2cc3c(cc2OC)OCO3)CCCC1
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O5/c1-11(2)17-21-18(28-22-17)13-6-4-5-7-23(13)19(24)20-12-8-15-16(27-10-26-15)9-14(12)25-3/h8-9,11,13H,4-7,10H2,1-3H3,(H,20,24)
• InChIKey: MQJVHSFGNQMPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(6-methoxy-2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(6-methoxy-1,3-benzodioxol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.819075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3753278
• LogD (pH = 7.4): 3.375312
• Log P: 3.375328
• 摩尔折射率: 101.89 cm^3
• 极化性: 38.223156 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.75
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 4