methyl 7-oxo-3-(pyridine-4-carbonyl)-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 363179
• 分子式: C22H21N3O5S
• 平均质量: 439.48424
• 单一同位素质量: 439.12019179
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccncc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H21N3O5S/c1-29-22(28)20-17-6-9-24(21(27)15-4-7-23-8-5-15)10-11-25(17)19(26)13-18(20)30-14-16-3-2-12-31-16/h2-5,7-8,12-13H,6,9-11,14H2,1H3
• InChIKey: HFLGMLFGXBZCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(pyridine-4-carbonyl)-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(pyridine-4-carbonyl)-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-isonicotinoyl-7-oxo-9-(2-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0188755
• LogD (pH = 7.4): 1.0216919
• Log P: 1.0217279
• 摩尔折射率: 116.6271 cm^3
• 极化性: 43.42224 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.91
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5