N-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 723576
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(c2c(OCCO2)ccc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cccc2c1OCCO2)NCCc1ccncc1
• InChI: InChI=1S/C16H16N2O3/c19-16(18-9-6-12-4-7-17-8-5-12)13-2-1-3-14-15(13)21-11-10-20-14/h1-5,7-8H,6,9-11H2,(H,18,19)
• InChIKey: OUGYPRVCNMKMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• 别名: N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8008585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2398616
• LogD (pH = 7.4): 1.3544202
• Log P: 1.3561566
• 摩尔折射率: 78.2012 cm^3
• 极化性: 29.855274 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -0.55
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4