N,7-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 719707
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(noc1CN(C(=O)c1cc2c(cc1C)OCCO2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cc2OCCOc2cc1C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O4/c1-12-8-15-16(26-7-6-25-15)9-14(12)19(24)23(2)11-17-21-18(22-27-17)13-4-3-5-20-10-13/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: ZJFNEVZQOBYQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N,7-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N,7-dimethyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.984619
• LogD (pH = 7.4): 1.9903218
• Log P: 1.9903951
• 摩尔折射率: 108.7383 cm^3
• 极化性: 37.04543 Å^3
• 极化表面积: 90.58 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: 0
• Log P: 2.95
• LOG S: -4.39
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 4