N-(3-acetamido-4-methoxyphenyl)-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 569117
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)c(cc2)OC)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C20H22FN3O3/c1-12-17-10-15(21)5-4-14(17)8-9-24(12)20(26)23-16-6-7-19(27-3)18(11-16)22-13(2)25/h4-7,10-12H,8-9H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: UENKCWFVASGEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-methoxyphenyl)-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(3-acetamido-4-methoxyphenyl)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-7-fluoro-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.408075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7284405
• LogD (pH = 7.4): 2.7284365
• Log P: 2.7284405
• 摩尔折射率: 103.2747 cm^3
• 极化性: 37.818047 Å^3
• 极化表面积: 70.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 70.67 Å^2