N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 448944
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H23N3O2/c1-14-6-7-21(27-14)16-4-3-5-17(10-16)22(26)25-13-20-15(2)24-12-18-11-23-9-8-19(18)20/h3-7,10,12,23H,8-9,11,13H2,1-2H3,(H,25,26)
• InChIKey: HSTSBJLDEZGNIB-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-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(5-methylfuran-2-yl)benzamide
• 别名: 3-(5-methyl-2-furyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.813029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8378395
• LogD (pH = 7.4): 0.69440305
• Log P: 2.1910038
• 摩尔折射率: 106.3147 cm^3
• 极化性: 41.290596 Å^3
• 极化表面积: 67.16 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: 2
• Log P: 2.63
• LOG S: -2.78
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4