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

• ChemBase编号: 593539
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N3O2/c1-12-7-15-8-14(3-4-19(15)25-12)20(24)23-11-18-13(2)22-10-16-9-21-6-5-17(16)18/h3-4,7-8,10,21H,5-6,9,11H2,1-2H3,(H,23,24)
• InChIKey: YPBHKKFGCUTBGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3861881
• LogD (pH = 7.4): 0.14605443
• Log P: 1.6426551
• 摩尔折射率: 97.6287 cm^3
• 极化性: 37.843895 Å^3
• 极化表面积: 67.16 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: 2.01
• LOG S: -2.06
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3