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

• ChemBase编号: 432302
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-19(17(2)27(3)26-16)5-6-22(30)28-9-7-20-24(25(32)33-4)21(13-23(31)29(20)11-10-28)34-14-18-8-12-35-15-18/h8,12-13,15H,5-7,9-11,14H2,1-4H3
• InChIKey: UTLZKSWAGUFDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-[3-(trimethylpyrazol-4-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-thienylmethoxy)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 1.2879666
• LogD (pH = 7.4): 1.2904547
• Log P: 1.2904866
• 摩尔折射率: 146.2969 cm^3
• 极化性: 50.302708 Å^3
• 极化表面积: 93.97 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: 1.82
• LOG S: -5.56
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7