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

• ChemBase编号: 394819
• 分子式: C26H28N2O5S
• 平均质量: 480.57592
• 单一同位素质量: 480.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sc(cc1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C26H28N2O5S/c1-18-10-11-22(34-18)25(30)27-13-12-20-24(26(31)32-2)21(17-23(29)28(20)15-14-27)33-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3
• InChIKey: ZJZYJDPCRQGTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methylthiophene-2-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-(5-methylthiophene-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-methyl-2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.618491
• LogD (pH = 7.4): 3.6184912
• Log P: 3.6184912
• 摩尔折射率: 133.1963 cm^3
• 极化性: 49.653683 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.21
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7