N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 615525
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2c(OCC(=O)N2)c(c1)F
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H20FN5O3/c19-14-7-12(8-15-18(14)27-10-17(26)22-15)21-16(25)3-2-11-6-13-9-20-4-1-5-24(13)23-11/h6-8,20H,1-5,9-10H2,(H,21,25)(H,22,26)
• InChIKey: RCJUFJQXKWHJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.26429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.81332
• LogD (pH = 7.4): -1.1919329
• Log P: 0.082495496
• 摩尔折射率: 109.7289 cm^3
• 极化性: 36.13084 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.46
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4