N,N,4-trimethyl-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 644046
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N1Cc2c(n[nH]c2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)20(27)13-4-5-18-17(8-13)24(3)15(12-28-18)9-19(26)25-7-6-16-14(11-25)10-21-22-16/h4-5,8,10,15H,6-7,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: KTGZPRQBLDABJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-(2-oxo-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-[2-oxo-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5635716
• LogD (pH = 7.4): 0.5636266
• Log P: 0.56362754
• 摩尔折射率: 106.9542 cm^3
• 极化性: 39.57888 Å^3
• 极化表面积: 81.77 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: 1
• Log P: -0.04
• LOG S: -3.27
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3