3-methoxy-N-(1-{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: 537876
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ccc1OC)cccc3)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)C(NC(=O)c1cccc(c1)OC)C)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-19(29-28(34)21-8-6-9-22(17-21)35-2)27-31-30-26-13-14-32(15-16-33(26)27)18-24-23-10-5-4-7-20(23)11-12-25(24)36-3/h4-12,17,19H,13-16,18H2,1-3H3,(H,29,34)
• InChIKey: OTJZSLSGMHGMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{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: 3-methoxy-N-(1-{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: 3-methoxy-N-(1-{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: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32093027
• LogD (pH = 7.4): 2.0928566
• Log P: 3.0373788
• 摩尔折射率: 141.1236 cm^3
• 极化性: 54.346745 Å^3
• 极化表面积: 81.51 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: 2.88
• LOG S: -5.17
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5