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

• ChemBase编号: 470944
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C22H31N5O4/c1-2-30-19-14-16(5-6-17(19)28)15-26-10-8-21-25-24-20(27(21)12-11-26)7-9-23-22(29)18-4-3-13-31-18/h5-6,14,18,28H,2-4,7-13,15H2,1H3,(H,23,29)
• InChIKey: DEJSJEOGBWYFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• 别名: N-{2-[7-(3-ethoxy-4-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 9.920534
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.847988
• LogD (pH = 7.4): -0.10012232
• Log P: 0.5165221
• 摩尔折射率: 118.2144 cm^3
• 极化性: 44.76813 Å^3
• 极化表面积: 101.74 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: -0.56
• LOG S: -3.02
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6