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)-2-phenoxyacetamide

• ChemBase编号: 572661
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCn3c(CC1)nnc3CCNC(=O)COc1ccccc1)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-35-25-12-11-21-7-5-6-10-23(21)24(25)19-32-16-14-27-31-30-26(33(27)18-17-32)13-15-29-28(34)20-36-22-8-3-2-4-9-22/h2-12H,13-20H2,1H3,(H,29,34)
• InChIKey: QJEDYEUXWZORND-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)-2-phenoxyacetamide
• 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)-2-phenoxyacetamide
• 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)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.884024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2524443
• LogD (pH = 7.4): 1.5142628
• Log P: 2.5260277
• 摩尔折射率: 140.1575 cm^3
• 极化性: 54.56976 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.56
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8