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

• ChemBase编号: 381091
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)O)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C22H27N5O4/c1-14(23-22(29)17-8-12-31-15(17)2)21-25-24-19-7-9-26(10-11-27(19)21)13-16-5-4-6-18(30-3)20(16)28/h4-6,8,12,14,28H,7,9-11,13H2,1-3H3,(H,23,29)
• InChIKey: QIDPUSGLKFZPLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.528574
• LogD (pH = 7.4): 0.22435763
• Log P: 0.90184146
• 摩尔折射率: 117.8542 cm^3
• 极化性: 43.61803 Å^3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.53
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 5