9-methoxy-3-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 514946
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)COC)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCn2c(CC1)c(C(=O)NCc1cccc(c1)OC)c(cc2=O)OC
• InChI: InChI=1S/C26H31N3O6/c1-32-17-21-8-7-20(35-21)16-28-10-9-22-25(23(34-3)14-24(30)29(22)12-11-28)26(31)27-15-18-5-4-6-19(13-18)33-2/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,27,31)
• InChIKey: SHRRJQLACZYWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-{[5-(methoxymethyl)-2-furyl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.662408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71039766
• LogD (pH = 7.4): 0.5858259
• Log P: 0.70578265
• 摩尔折射率: 133.8135 cm^3
• 极化性: 50.336746 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 6