N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 682745
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1COc2c(O1)cccc2)CC
• InChI: InChI=1S/C19H23N3O3/c1-3-22(4-2)18-14(8-7-11-20-18)12-21-19(23)17-13-24-15-9-5-6-10-16(15)25-17/h5-11,17H,3-4,12-13H2,1-2H3,(H,21,23)
• InChIKey: UYFWHOFNOCUQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.724428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8141186
• LogD (pH = 7.4): 2.4912488
• Log P: 2.5159693
• 摩尔折射率: 96.2592 cm^3
• 极化性: 36.72934 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6