N-[2-(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]-4-methoxybenzamide

• ChemBase编号: 573368
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1oc(cc1)CO)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)CO
• InChI: InChI=1S/C22H27N5O4/c1-30-17-4-2-16(3-5-17)22(29)23-10-8-20-24-25-21-9-11-26(12-13-27(20)21)14-18-6-7-19(15-28)31-18/h2-7,28H,8-15H2,1H3,(H,23,29)
• InChIKey: PPHJVRSBEDJZCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9641325
• LogD (pH = 7.4): -0.30291784
• Log P: 0.08671973
• 摩尔折射率: 117.5 cm^3
• 极化性: 43.69611 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: -0.62
• LOG S: -3.74
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 7