N-(1-{7-[(4-methoxynaphthalen-1-yl)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: 437133
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C28H33N5O3/c1-19(2)17-23(29-28(34)25-9-6-16-36-25)27-31-30-26-12-13-32(14-15-33(26)27)18-20-10-11-24(35-3)22-8-5-4-7-21(20)22/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,29,34)
• InChIKey: GPXULYVIRBOMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxynaphthalen-1-yl)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-[(4-methoxynaphthalen-1-yl)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-[(4-methoxy-1-naphthyl)methyl]-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: 13.983333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1742693
• LogD (pH = 7.4): 2.9178648
• Log P: 3.5094068
• 摩尔折射率: 140.7249 cm^3
• 极化性: 54.22566 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.4
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6