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

• ChemBase编号: 343852
• 分子式: C22H26N4O3S2
• 平均质量: 458.59684
• 单一同位素质量: 458.14463271
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sc(cc1)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C22H26N4O3S2/c1-15-4-5-17(31-15)12-25-7-6-18-21(19(29-3)10-20(27)26(18)9-8-25)22(28)24(2)11-16-13-30-14-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3
• InChIKey: ZYJSEKBNBXYGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[(5-methylthiophen-2-yl)methyl]-7-oxo-N-(1,3-thiazol-4-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-[(5-methylthiophen-2-yl)methyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[(5-methyl-2-thienyl)methyl]-7-oxo-N-(1,3-thiazol-4-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): -0.6668876
• LogD (pH = 7.4): 1.0431148
• Log P: 1.5301124
• 摩尔折射率: 125.0439 cm^3
• 极化性: 46.639534 Å^3
• 极化表面积: 65.98 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: 1.7
• LOG S: -2.83
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5