3-[(2-fluoro-5-methoxyphenyl)methyl]-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: 362496
• 分子式: C24H26FN3O4S
• 平均质量: 471.5443432
• 单一同位素质量: 471.16280555
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)OC)F)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C24H26FN3O4S/c1-31-18-3-4-19(25)17(11-18)14-27-7-5-20-23(24(30)26-13-16-6-10-33-15-16)21(32-2)12-22(29)28(20)9-8-27/h3-4,6,10-12,15H,5,7-9,13-14H2,1-2H3,(H,26,30)
• InChIKey: VHOFOARSCSMKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-5-methoxyphenyl)methyl]-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-fluoro-5-methoxyphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-fluoro-5-methoxybenzyl)-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: 14.320393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7426929
• LogD (pH = 7.4): 1.7226216
• Log P: 1.772902
• 摩尔折射率: 127.3002 cm^3
• 极化性: 47.441387 Å^3
• 极化表面积: 71.11 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: 3.13
• LOG S: -4.28
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5