methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 534073
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H29N3O5S/c1-17-23(35-16-27-17)7-12-34-22-14-24(30)29-10-9-28(8-5-20(29)25(22)26(31)32-2)15-18-3-4-21-19(13-18)6-11-33-21/h3-4,13-14,16H,5-12,15H2,1-2H3
• InChIKey: GPVOOOLOPAROJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-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): 0.05208771
• LogD (pH = 7.4): 1.6983855
• Log P: 2.063404
• 摩尔折射率: 135.7872 cm^3
• 极化性: 51.00205 Å^3
• 极化表面积: 81.2 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: 3.19
• LOG S: -3.95
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7