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

• ChemBase编号: 351125
• 分子式: C22H27N3O6S
• 平均质量: 461.53128
• 单一同位素质量: 461.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ncsc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cscn1
• InChI: InChI=1S/C22H27N3O6S/c1-29-22(28)21-17-5-6-24(19(26)10-15-13-32-14-23-15)7-8-25(17)20(27)11-18(21)31-12-16-4-2-3-9-30-16/h11,13-14,16H,2-10,12H2,1H3
• InChIKey: KEUGVKZXOQZRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-3-(1,3-thiazol-4-ylacetyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48981273
• LogD (pH = 7.4): 0.49000958
• Log P: 0.49001208
• 摩尔折射率: 119.025 cm^3
• 极化性: 45.13333 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.16
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 6