N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 504556
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N(C(=O)c1cc2c(OCCO2)cc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O3/c1-12-6-7-20-15(10-12)18(13-2-3-13)21-19(22)14-4-5-16-17(11-14)24-9-8-23-16/h4-7,10-11,13,18H,2-3,8-9H2,1H3,(H,21,22)
• InChIKey: BTOXIOLZTJAGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5790596
• LogD (pH = 7.4): 2.6538727
• Log P: 2.6549222
• 摩尔折射率: 89.6525 cm^3
• 极化性: 34.565334 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: 2.27
• LOG S: -2.2
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4