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

• ChemBase编号: 593953
• 分子式: C27H37N5O2
• 平均质量: 463.61498
• 单一同位素质量: 463.29472545
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C27H37N5O2/c1-6-22-7-8-23(34-22)17-31-10-9-25-29-30-26(32(25)12-11-31)24(13-18(2)3)28-27(33)21-15-19(4)14-20(5)16-21/h7-8,14-16,18,24H,6,9-13,17H2,1-5H3,(H,28,33)
• InChIKey: OXXHSNUIGFOIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• IUPAC传统名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• 别名: N-(1-{7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.233334
• LogD (pH = 7.4): 3.942199
• Log P: 4.426528
• 摩尔折射率: 137.5676 cm^3
• 极化性: 51.33251 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.72
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6