4-methoxy-N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 772451
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H33N5O3/c1-18(22-9-4-19(2)33-22)11-14-29-15-12-24-28-27-23(30(24)17-16-29)10-13-26-25(31)20-5-7-21(32-3)8-6-20/h4-9,18H,10-17H2,1-3H3,(H,26,31)
• InChIKey: QGJSAVULIGYDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methoxy-N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-methoxy-N-(2-{7-[3-(5-methyl-2-furyl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• 极化性: 48.418922 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5713761
• LogD (pH = 7.4): 1.2028621
• Log P: 2.0759249
• 摩尔折射率: 129.9379 cm^3

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.73