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

• ChemBase编号: 843925
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C
• InChI: InChI=1S/C17H20N2O4S/c1-18-5-3-13-16(17(21)22-2)14(9-15(20)19(13)7-6-18)23-10-12-4-8-24-11-12/h4,8-9,11H,3,5-7,10H2,1-2H3
• InChIKey: LAVODLNGTVSVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-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-methyl-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6283386
• LogD (pH = 7.4): 0.83193654
• Log P: 1.0258921
• 摩尔折射率: 94.0582 cm^3
• 极化性: 35.217987 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.64
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4