9-methoxy-N-methyl-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 369783
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CCC(c1oc(cc1)C)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H32N4O4S/c1-17(20-6-5-18(2)33-20)7-10-28-11-8-19-24(21(32-4)15-23(30)29(19)13-12-28)25(31)27(3)16-22-26-9-14-34-22/h5-6,9,14-15,17H,7-8,10-13,16H2,1-4H3
• InChIKey: DSIPZCFDIZBJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[3-(5-methyl-2-furyl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8674354
• LogD (pH = 7.4): 0.7867537
• Log P: 1.1651679
• 摩尔折射率: 134.4691 cm^3
• 极化性: 50.29511 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.59
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 7