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

• ChemBase编号: 626520
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O2/c1-12-16(15-6-7-20-9-14(15)10-21-12)11-22-19(23)18-8-13-4-2-3-5-17(13)24-18/h2-5,10,18,20H,6-9,11H2,1H3,(H,22,23)
• InChIKey: IXORQGUOABLPHC-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-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.754273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8303049
• LogD (pH = 7.4): -0.29806662
• Log P: 1.1985443
• 摩尔折射率: 91.9844 cm^3
• 极化性: 35.54272 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: 0.33
• LOG S: -1.85
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3