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

• ChemBase编号: 441116
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCCO)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C25H31N5O4/c1-18(26-25(32)20-4-3-5-22(16-20)33-2)24-28-27-23-10-11-29(12-13-30(23)24)17-19-6-8-21(9-7-19)34-15-14-31/h3-9,16,18,31H,10-15,17H2,1-2H3,(H,26,32)
• InChIKey: JPMICNXFVMITEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(2-hydroxyethoxy)phenyl]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-{[4-(2-hydroxyethoxy)phenyl]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-[4-(2-hydroxyethoxy)benzyl]-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: 14.438241
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0731249
• LogD (pH = 7.4): 0.68662167
• Log P: 1.3578
• 摩尔折射率: 130.9657 cm^3
• 极化性: 49.322147 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.84
• LOG S: -4.03
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 8