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

• ChemBase编号: 760848
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H23N3O2/c1-13-17(16-8-9-21-10-15(16)11-22-13)12-23-20(24)19-7-6-14-4-2-3-5-18(14)25-19/h2-5,11,19,21H,6-10,12H2,1H3,(H,23,24)
• InChIKey: LNQJYSVBFKQGRT-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]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.831833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3857362
• LogD (pH = 7.4): 0.14650194
• Log P: 1.643113
• 摩尔折射率: 96.5854 cm^3
• 极化性: 37.385044 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.21
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3