N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 468073
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H28N4O/c1-13-7-14(2)23-20(8-13)19(16(4)27-23)9-22(28)26-12-21-15(3)25-11-17-10-24-6-5-18(17)21/h7-8,11,24,27H,5-6,9-10,12H2,1-4H3,(H,26,28)
• InChIKey: LGKBSNHYFRWXNO-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-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.637434
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.43954858
• LogD (pH = 7.4): 1.0926888
• Log P: 2.5893018
• 摩尔折射率: 114.0079 cm^3
• 极化性: 44.280994 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.2
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4