7-[2-(2-fluorophenyl)acetamido]-N-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 547100
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)NCC=C)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: C=CCNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-2-10-23-21(27)25-11-9-15-7-8-18(12-17(15)14-25)24-20(26)13-16-5-3-4-6-19(16)22/h2-8,12H,1,9-11,13-14H2,(H,23,27)(H,24,26)
• InChIKey: XFTXZLXWUXFKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-fluorophenyl)acetamido]-N-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-[2-(2-fluorophenyl)acetamido]-N-(prop-2-en-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-allyl-7-{[(2-fluorophenyl)acetyl]amino}-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.83702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0175579
• LogD (pH = 7.4): 3.0175579
• Log P: 3.0175579
• 摩尔折射率: 104.7189 cm^3
• 极化性: 38.71827 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5