2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 708239
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(C(=O)N(C)C)c(c2cc3c(OCCO3)cc2)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H16N2O3/c1-18(2)16(19)12-4-3-7-17-15(12)11-5-6-13-14(10-11)21-9-8-20-13/h3-7,10H,8-9H2,1-2H3
• InChIKey: DWIUQJAVWWNEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5966911
• LogD (pH = 7.4): 1.599735
• Log P: 1.599774
• 摩尔折射率: 78.4945 cm^3
• 极化性: 31.201838 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.64
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2