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

• ChemBase编号: 362791
• 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)c1ccc(SC)cc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C26H29N3O5S/c1-17(21-6-5-15-34-21)27(2)26(32)24-20-11-12-28(13-14-29(20)23(30)16-22(24)33-3)25(31)18-7-9-19(35-4)10-8-18/h5-10,15-17H,11-14H2,1-4H3
• InChIKey: WAWLJWOHBZVQQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6927376
• LogD (pH = 7.4): 1.69274
• Log P: 1.69274
• 摩尔折射率: 138.3092 cm^3
• 极化性: 51.484432 Å^3
• 极化表面积: 83.3 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.55
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4