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

• ChemBase编号: 379465
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1sc(nc1C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C24H26N4O5S/c1-15-20(34-16(2)26-15)13-21(29)27-9-7-18-23(24(31)32-3)19(12-22(30)28(18)11-10-27)33-14-17-6-4-5-8-25-17/h4-6,8,12H,7,9-11,13-14H2,1-3H3
• InChIKey: WLEGMALWWBPNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-7-oxo-9-(2-pyridinylmethoxy)-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): 0.20639656
• LogD (pH = 7.4): 0.21602716
• Log P: 0.21615097
• 摩尔折射率: 127.2911 cm^3
• 极化性: 48.120743 Å^3
• 极化表面积: 101.93 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: 2.27
• LOG S: -4.46
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6