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

• ChemBase编号: 453473
• 分子式: C26H35N5O5
• 平均质量: 497.5866
• 单一同位素质量: 497.26381925
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccco2)CC(C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H35N5O5/c1-17(2)13-19(27-26(32)20-7-6-12-36-20)25-29-28-23-8-9-30(10-11-31(23)25)16-18-14-21(33-3)24(35-5)22(15-18)34-4/h6-7,12,14-15,17,19H,8-11,13,16H2,1-5H3,(H,27,32)
• InChIKey: ZXQSNBUHDOYFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.025611171
• LogD (pH = 7.4): 1.6936107
• Log P: 2.2045875
• 摩尔折射率: 137.2011 cm^3
• 极化性: 51.8071 Å^3
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.27
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 6