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

• ChemBase编号: 332742
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CO)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: OCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C22H27N5O4/c1-16(23-21(29)15-30-17-5-3-2-4-6-17)22-25-24-20-9-10-26(11-12-27(20)22)13-18-7-8-19(14-28)31-18/h2-8,16,28H,9-15H2,1H3,(H,23,29)
• InChIKey: NJMIAVCYWGHESQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.031398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7423468
• LogD (pH = 7.4): -0.1092644
• Log P: 0.23887163
• 摩尔折射率: 116.1229 cm^3
• 极化性: 43.90811 Å^3
• 极化表面积: 105.65 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: 8
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 8