N-[1-(furan-2-yl)ethyl]-9-methoxy-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 543738
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1ccc(SC)cc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C26H29N3O5S/c1-17(21-5-4-14-34-21)27-26(32)25-20-10-11-28(12-13-29(20)24(31)16-22(25)33-2)23(30)15-18-6-8-19(35-3)9-7-18/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,27,32)
• InChIKey: KIUXLNVTKZMBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-{[4-(methylthio)phenyl]acetyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.91954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4492283
• LogD (pH = 7.4): 1.449228
• Log P: 1.4492292
• 摩尔折射率: 137.4639 cm^3
• 极化性: 51.694614 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.51
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5