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

• ChemBase编号: 668243
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C(=O)(c1cc2c(cc1C)OCCO2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cc2OCCOc2cc1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N3O4/c1-13-9-18-19(26-8-7-25-18)11-16(13)20(24)23(2)12-15-10-17(22-27-15)14-3-5-21-6-4-14/h3-6,9-11H,7-8,12H2,1-2H3
• InChIKey: LEPTZSXNILYOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1174214
• LogD (pH = 7.4): 2.1221542
• Log P: 2.122215
• 摩尔折射率: 99.4678 cm^3
• 极化性: 38.551144 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.29
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4