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

• ChemBase编号: 780484
• 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([nH]cn2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)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)14(11-28-18)9-19(26)25-7-6-15-16(10-25)22-12-21-15/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,21,22)
• InChIKey: XDHQYMHTWKZFTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64738756
• LogD (pH = 7.4): -0.13274984
• Log P: -0.116078325
• 摩尔折射率: 106.2651 cm^3
• 极化性: 39.585625 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: -0.52
• LOG S: -2.86
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3