N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 443872
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(CNC(=O)c2cc3c(OCCO3)cc2)cccn1)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H19N3O3/c1-20(2)16-13(4-3-7-18-16)11-19-17(21)12-5-6-14-15(10-12)23-9-8-22-14/h3-7,10H,8-9,11H2,1-2H3,(H,19,21)
• InChIKey: HARSRSCFNPCPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.622411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0240922
• LogD (pH = 7.4): 1.741525
• Log P: 1.7699968
• 摩尔折射率: 88.1883 cm^3
• 极化性: 32.837456 Å^3
• 极化表面积: 63.69 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: 2.19
• LOG S: -3.95
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3