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

• ChemBase编号: 421041
• 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)c1c(nns1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C24H26N4O5S/c1-16-22(34-26-25-16)23(30)27-11-10-18-21(24(31)32-2)19(15-20(29)28(18)13-12-27)33-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14H2,1-2H3
• InChIKey: XXLYQGDBJKLJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-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): 1.9122959
• LogD (pH = 7.4): 1.912296
• Log P: 1.912296
• 摩尔折射率: 129.9237 cm^3
• 极化性: 47.991695 Å^3
• 极化表面积: 101.93 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: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.79
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 7