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

• ChemBase编号: 541195
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H31N5O4/c1-33-21-7-5-20(6-8-21)25(32)26-11-9-23-27-28-24-10-12-29(13-14-30(23)24)18-19-3-2-4-22(17-19)34-16-15-31/h2-8,17,31H,9-16,18H2,1H3,(H,26,32)
• InChIKey: ORYXZNSRHSKFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785829
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4123807
• LogD (pH = 7.4): 0.34848395
• Log P: 1.0260484
• 摩尔折射率: 131.1712 cm^3
• 极化性: 49.322773 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.28
• LOG S: -4.32
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 9