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

• ChemBase编号: 325761
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)OC)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C23H29N5O5/c1-30-15-18-6-7-19(33-18)23(29)24-13-22-26-25-21-8-9-27(10-11-28(21)22)14-16-4-5-17(31-2)12-20(16)32-3/h4-7,12H,8-11,13-15H2,1-3H3,(H,24,29)
• InChIKey: GGIJXGKLUXBLEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6039925
• LogD (pH = 7.4): 0.010622115
• Log P: 0.33516222
• 摩尔折射率: 124.015 cm^3
• 极化性: 46.314716 Å^3
• 极化表面积: 103.88 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: 9
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.3
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 6