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

• ChemBase编号: 485177
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cccc(c1CN1CCn2c(CC1)nnc2C(NC(=O)c1ccco1)CC(C)C)OC
• InChI: InChI=1S/C25H33N5O4/c1-17(2)15-19(26-25(31)22-9-6-14-34-22)24-28-27-23-10-11-29(12-13-30(23)24)16-18-20(32-3)7-5-8-21(18)33-4/h5-9,14,17,19H,10-13,15-16H2,1-4H3,(H,26,31)
• InChIKey: DFSMCDVSKBUJMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5892471
• LogD (pH = 7.4): 2.119893
• Log P: 2.3622587
• 摩尔折射率: 130.7379 cm^3
• 极化性: 49.26814 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6