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

• ChemBase编号: 344738
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1)OC
• InChI: InChI=1S/C22H31N5O3/c1-29-18-7-4-8-19(30-2)17(18)15-26-12-10-21-25-24-20(27(21)14-13-26)9-11-23-22(28)16-5-3-6-16/h4,7-8,16H,3,5-6,9-15H2,1-2H3,(H,23,28)
• InChIKey: OVHAMVGDCRBPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,6-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• IUPAC传统名: N-(2-{7-[(2,6-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2,6-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2597065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75290006
• LogD (pH = 7.4): 0.8133118
• Log P: 1.0863409
• 摩尔折射率: 116.2086 cm^3
• 极化性: 44.12242 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: 0.01
• LOG S: -3.36
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6