N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 855524
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1C(c3c(CC1)ccc(c3)F)C)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C20H20FN3O3/c1-3-23-17-7-6-15(11-18(17)27-20(23)26)22-19(25)24-9-8-13-4-5-14(21)10-16(13)12(24)2/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,25)
• InChIKey: DCVCPBXEPRBMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-fluoro-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.98381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2276561
• LogD (pH = 7.4): 3.2276552
• Log P: 3.2276561
• 摩尔折射率: 100.0192 cm^3
• 极化性: 37.092316 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 2