N,N,4-trimethyl-3-[({[1,2,4]triazolo[4,3-a]pyridin-8-yl}carbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 617302
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c12n(cnn2)cccc1NC(=O)CC1N(c2cc(C(=O)N(C)C)ccc2OC1)C
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H22N6O3/c1-24(2)20(28)13-6-7-17-16(9-13)25(3)14(11-29-17)10-18(27)22-15-5-4-8-26-12-21-23-19(15)26/h4-9,12,14H,10-11H2,1-3H3,(H,22,27)
• InChIKey: CPHFQTSLNPSGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-[({[1,2,4]triazolo[4,3-a]pyridin-8-yl}carbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-[({[1,2,4]triazolo[4,3-a]pyridin-8-yl}carbamoyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-8-ylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.431396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08480074
• LogD (pH = 7.4): 0.08496193
• Log P: 0.085002854
• 摩尔折射率: 112.6787 cm^3
• 极化性: 40.060673 Å^3
• 极化表面积: 92.07 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: 1
• Log P: -0.21
• LOG S: -3.21
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4