3-[2-(3,5-difluorophenyl)acetyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 345031
• 分子式: C24H23F2N3O4S
• 平均质量: 487.5189264
• 单一同位素质量: 487.13773367
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(cc(c1)F)F)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C24H23F2N3O4S/c1-33-20-12-22(31)29-6-5-28(21(30)10-16-8-17(25)11-18(26)9-16)4-2-19(29)23(20)24(32)27-13-15-3-7-34-14-15/h3,7-9,11-12,14H,2,4-6,10,13H2,1H3,(H,27,32)
• InChIKey: BPQWPUVHTIGTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-difluorophenyl)acetyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(3,5-difluorophenyl)acetyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3,5-difluorophenyl)acetyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.772417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4100355
• LogD (pH = 7.4): 1.4100362
• Log P: 1.4100363
• 摩尔折射率: 125.4339 cm^3
• 极化性: 46.223312 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.77
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5