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

• ChemBase编号: 473495
• 分子式: C23H25N3O5S2
• 平均质量: 487.5917
• 单一同位素质量: 487.12356292
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(ncs1)C)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C23H25N3O5S2/c1-15-19(33-14-24-15)3-4-20(27)25-7-5-17-22(23(29)30-2)18(11-21(28)26(17)9-8-25)31-12-16-6-10-32-13-16/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3
• InChIKey: GJYZTVQHFRFHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-9-(3-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): 1.453964
• LogD (pH = 7.4): 1.4542931
• Log P: 1.4542974
• 摩尔折射率: 127.3903 cm^3
• 极化性: 47.785107 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.63
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7