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

• ChemBase编号: 335688
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1)OC
• InChI: InChI=1S/C25H33N5O5/c1-16(2)23(26-25(31)17-7-11-35-15-17)24-28-27-22-6-8-29(9-10-30(22)24)14-18-12-20(33-4)21(34-5)13-19(18)32-3/h7,11-13,15-16,23H,6,8-10,14H2,1-5H3,(H,26,31)
• InChIKey: CABXLIMZHMQHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.27192697
• LogD (pH = 7.4): 1.7270869
• Log P: 1.9179715
• 摩尔折射率: 132.6456 cm^3
• 极化性: 49.967186 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: 1.34
• LOG S: -3.6
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 5