N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 703092
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)cccc2)c1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-19(15-10-13-4-1-2-6-16(13)25-12-15)21-9-7-17-22-18(23-26-17)14-5-3-8-20-11-14/h1-6,8,11,15H,7,9-10,12H2,(H,21,24)
• InChIKey: CKFZWGPTCGTUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.919276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1007748
• LogD (pH = 7.4): 2.1064873
• Log P: 2.1065607
• 摩尔折射率: 105.7459 cm^3
• 极化性: 36.63122 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5