2,5-dimethyl-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-3-carboxamide

• ChemBase编号: 349346
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C)OC
• InChI: InChI=1S/C24H31N5O5/c1-15-10-18(16(2)34-15)24(30)25-13-23-27-26-22-6-7-28(8-9-29(22)23)14-19-20(32-4)11-17(31-3)12-21(19)33-5/h10-12H,6-9,13-14H2,1-5H3,(H,25,30)
• InChIKey: YUIGPZOASSVWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-3-carboxamide
• 别名: 2,5-dimethyl-N-{[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6749978
• LogD (pH = 7.4): 0.70730466
• Log P: 0.8608346
• 摩尔折射率: 129.4555 cm^3
• 极化性: 47.98717 Å^3
• 极化表面积: 103.88 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: 9
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.42
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 5