N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 865473
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c(onc1CCNC(=O)C1Cc2c(OC1)ccc(c2)OC)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H25N3O4/c1-25-16-6-7-17-14(11-16)10-15(12-26-17)19(24)21-9-8-18-22-20(27-23-18)13-4-2-3-5-13/h6-7,11,13,15H,2-5,8-10,12H2,1H3,(H,21,24)
• InChIKey: ZCFLGFNIDVTUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.880305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8565798
• LogD (pH = 7.4): 2.8565798
• Log P: 2.8565798
• 摩尔折射率: 100.1805 cm^3
• 极化性: 38.195084 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6