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

• ChemBase编号: 658979
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)O
• InChI: InChI=1S/C21H25N5O4/c1-29-16-4-5-17(27)15(13-16)14-25-9-7-20-24-23-19(26(20)11-10-25)6-8-22-21(28)18-3-2-12-30-18/h2-5,12-13,27H,6-11,14H2,1H3,(H,22,28)
• InChIKey: PKLLIOTYXZDTQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1723413
• LogD (pH = 7.4): -0.42607564
• Log P: 0.25083408
• 摩尔折射率: 112.7875 cm^3
• 极化性: 41.85981 Å^3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.4
• LOG S: -3.52
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6