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

• ChemBase编号: 523516
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n12c(nnc1CCN(CC2)CC(CC)CC)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)CC(CC)CC
• InChI: InChI=1S/C20H31N5O3/c1-4-15(5-2)13-24-9-8-18-22-23-19(25(18)11-10-24)12-21-20(26)17-7-6-16(28-17)14-27-3/h6-7,15H,4-5,8-14H2,1-3H3,(H,21,26)
• InChIKey: UYDCYORNBLNJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1196017
• LogD (pH = 7.4): -0.50677645
• Log P: 1.0594722
• 摩尔折射率: 109.4222 cm^3
• 极化性: 40.862858 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.63
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6