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

• ChemBase编号: 361814
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23FN4O/c1-12-18(15-6-7-23-9-14(15)10-24-12)11-25-20(27)8-17-13(2)26-21-16(17)4-3-5-19(21)22/h3-5,10,23,26H,6-9,11H2,1-2H3,(H,25,27)
• InChIKey: NTDJXSWBQXNPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412557
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3236893
• LogD (pH = 7.4): 0.20854801
• Log P: 1.705161
• 摩尔折射率: 104.1419 cm^3
• 极化性: 40.37355 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: 0.95
• LOG S: -1.38
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4