N-(butan-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 649134
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c2c(OCCO2)ccc1)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cccc2c1OCCO2)Cc1cccnc1)C
• InChI: InChI=1S/C19H22N2O3/c1-3-14(2)21(13-15-6-5-9-20-12-15)19(22)16-7-4-8-17-18(16)24-11-10-23-17/h4-9,12,14H,3,10-11,13H2,1-2H3
• InChIKey: FJNHMSAHVKCKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(sec-butyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• 别名: N-(sec-butyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.514824
• LogD (pH = 7.4): 2.5860674
• Log P: 2.587077
• 摩尔折射率: 92.0343 cm^3
• 极化性: 35.369904 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.7
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5