N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 757316
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O3/c1-12-15(14-6-7-20-8-13(14)9-21-12)10-22-19(23)18-11-24-16-4-2-3-5-17(16)25-18/h2-5,9,18,20H,6-8,10-11H2,1H3,(H,22,23)
• InChIKey: XBLDMXIZJAGAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.71527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1993892
• LogD (pH = 7.4): -0.6671525
• Log P: 0.8294596
• 摩尔折射率: 93.169 cm^3
• 极化性: 36.229103 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -1.87
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3