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

• ChemBase编号: 611715
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H29N5O3/c1-3-18-8-9-20(31-18)16-27-13-11-22-26-25-21(28(22)15-14-27)10-12-24-23(29)17-4-6-19(30-2)7-5-17/h4-9H,3,10-16H2,1-2H3,(H,24,29)
• InChIKey: JTAFZEAWMCUIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(5-ethylfuran-2-yl)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-[(5-ethylfuran-2-yl)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-[(5-ethyl-2-furyl)methyl]-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: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61397535
• LogD (pH = 7.4): 1.1152865
• Log P: 1.6561521
• 摩尔折射率: 120.4803 cm^3
• 极化性: 44.81582 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.8
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6