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

• ChemBase编号: 743343
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N3O/c1-14-20(19-8-9-22-11-18(19)12-23-14)13-24-21(25)17-7-6-15-4-2-3-5-16(15)10-17/h2-5,12,17,22H,6-11,13H2,1H3,(H,24,25)
• InChIKey: SSTFFPGJYWGXIC-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]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.488144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7274643
• LogD (pH = 7.4): 0.80477315
• Log P: 2.301386
• 摩尔折射率: 100.1038 cm^3
• 极化性: 38.56113 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.81
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3