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

• ChemBase编号: 413950
• 分子式: C26H26N2O6S
• 平均质量: 494.55944
• 单一同位素质量: 494.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1Cc3c(OC1)cccc3)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C26H26N2O6S/c1-32-26(31)24-20-6-8-27(25(30)19-12-18-4-2-3-5-21(18)34-15-19)9-10-28(20)23(29)13-22(24)33-14-17-7-11-35-16-17/h2-5,7,11,13,16,19H,6,8-10,12,14-15H2,1H3
• InChIKey: RNDJIUYLBWXHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-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-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.154816
• LogD (pH = 7.4): 2.154816
• Log P: 2.154816
• 摩尔折射率: 132.2034 cm^3
• 极化性: 49.980377 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.7
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5