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

• ChemBase编号: 865451
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H27N5O4/c28-11-13-31-19-3-1-2-17(14-19)15-26-8-5-21-25-24-20(27(21)10-9-26)4-7-23-22(29)18-6-12-30-16-18/h1-3,6,12,14,16,28H,4-5,7-11,13,15H2,(H,23,29)
• InChIKey: STLJYGYJYGNWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0016985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1144636
• LogD (pH = 7.4): -0.3535993
• Log P: 0.32396522
• 摩尔折射率: 117.2214 cm^3
• 极化性: 43.705303 Å^3
• 极化表面积: 105.65 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: 2
• Log P: -0.74
• LOG S: -3.55
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 9