2-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 784858
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)Cc2c([nH]c3c2cccc3F)C)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: O=C(N1Cc2ccccc2CC1C(=O)N)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H20FN3O2/c1-12-16(15-7-4-8-17(22)20(15)24-12)10-19(26)25-11-14-6-3-2-5-13(14)9-18(25)21(23)27/h2-8,18,24H,9-11H2,1H3,(H2,23,27)
• InChIKey: ZTMKILUMVDJTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.524202
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3397875
• LogD (pH = 7.4): 2.3397875
• Log P: 2.3397875
• 摩尔折射率: 101.0081 cm^3
• 极化性: 39.27115 Å^3
• 极化表面积: 79.19 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: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.06
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3