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)-4-methylbenzamide

• ChemBase编号: 439236
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)CCNC(=O)c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-20-7-9-22(10-8-20)28(34)29-15-13-26-30-31-27-14-16-32(17-18-33(26)27)19-24-23-6-4-3-5-21(23)11-12-25(24)35-2/h3-12H,13-19H2,1-2H3,(H,29,34)
• InChIKey: JDRXSWZCWRHUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-4-methylbenzamide
• IUPAC传统名: 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)-4-methylbenzamide
• 别名: 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)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5982478
• LogD (pH = 7.4): 2.3649552
• Log P: 3.37672
• 摩尔折射率: 139.9071 cm^3
• 极化性: 53.60777 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6