7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 747071
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C21H26FN3O2/c1-15-19-13-17(22)4-3-16(19)7-8-25(15)21(26)20-6-5-18(27-20)14-24-11-9-23(2)10-12-24/h3-6,13,15H,7-12,14H2,1-2H3
• InChIKey: JPANMYMRMSJFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]-2-furoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16996893
• LogD (pH = 7.4): 1.8789608
• Log P: 2.363641
• 摩尔折射率: 104.3484 cm^3
• 极化性: 39.29243 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3