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

• ChemBase编号: 831950
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)CCNC(=O)c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-35-22-10-7-21(8-11-22)28(34)29-15-13-26-30-31-27-14-16-32(17-18-33(26)27)19-24-23-6-4-3-5-20(23)9-12-25(24)36-2/h3-12H,13-19H2,1-2H3,(H,29,34)
• InChIKey: OOVNPVIBGQSUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{7-[(2-methoxynaphthalen-1-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-[(2-methoxynaphthalen-1-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-[(2-methoxy-1-naphthyl)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: 15.072067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07284483
• LogD (pH = 7.4): 1.6938624
• Log P: 2.7056272
• 摩尔折射率: 141.3291 cm^3
• 极化性: 54.347363 Å^3
• 极化表面积: 81.51 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: 2.32
• LOG S: -5.33
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6