N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpyridazine-4-carboxamide

• ChemBase编号: 496257
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)c1cnncc1
• Canonical SMILES: CN(C(=O)c1ccnnc1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H17N3O3/c1-11(19(2)16(20)13-5-6-17-18-10-13)12-3-4-14-15(9-12)22-8-7-21-14/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: DWANMCKKCWCWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpyridazine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpyridazine-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72797006
• LogD (pH = 7.4): 0.72797644
• Log P: 0.7279765
• 摩尔折射率: 82.625 cm^3
• 极化性: 30.825663 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.53
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3