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

• ChemBase编号: 591136
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n12c(nnc1CCN(CC2)CCC(C)C)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)CCC(C)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)6-8-23-9-7-17-21-22-18(24(17)11-10-23)12-20-19(25)16-5-4-15(27-16)13-26-3/h4-5,14H,6-13H2,1-3H3,(H,20,25)
• InChIKey: NHBJMTAUZKFPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4508703
• LogD (pH = 7.4): -0.73081553
• Log P: 0.53694975
• 摩尔折射率: 104.8982 cm^3
• 极化性: 39.028717 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: 0.32
• LOG S: -3.42
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6