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

• ChemBase编号: 366199
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H27N5O3/c1-16-3-6-19(30-16)15-26-12-10-21-25-24-20(27(21)14-13-26)9-11-23-22(28)17-4-7-18(29-2)8-5-17/h3-8H,9-15H2,1-2H3,(H,23,28)
• InChIKey: CXDPPKGYDXYYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{7-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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-[(5-methyl-2-furyl)methyl]-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

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1958443
• LogD (pH = 7.4): 0.54655087
• Log P: 1.1336297
• 摩尔折射率: 115.9563 cm^3
• 极化性: 42.979652 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.42
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6