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

• ChemBase编号: 442951
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C25H31N5O4/c1-4-34-22-14-18(8-9-21(22)31)16-29-11-10-23-27-28-24(30(23)13-12-29)17(2)26-25(32)19-6-5-7-20(15-19)33-3/h5-9,14-15,17,31H,4,10-13,16H2,1-3H3,(H,26,32)
• InChIKey: NSTCQLGMLVOYOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.920042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2191805
• LogD (pH = 7.4): 1.5200053
• Log P: 2.1011446
• 摩尔折射率: 131.4029 cm^3
• 极化性: 49.30832 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: 1.5
• LOG S: -4.66
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5