N-(2-{7-[(3-ethoxy-2-hydroxyphenyl)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: 546428
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O4/c1-2-30-17-6-3-5-16(21(17)28)15-26-11-9-20-25-24-19(27(20)13-12-26)8-10-23-22(29)18-7-4-14-31-18/h3-7,14,28H,2,8-13,15H2,1H3,(H,23,29)
• InChIKey: KIQPNLWTNULCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-ethoxy-2-hydroxyphenyl)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-[(3-ethoxy-2-hydroxyphenyl)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-(3-ethoxy-2-hydroxybenzyl)-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: 9.3352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8408933
• LogD (pH = 7.4): -0.096017964
• Log P: 0.6222175
• 摩尔折射率: 117.5361 cm^3
• 极化性: 43.695244 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: -0.13
• LOG S: -4.02
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6