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

• ChemBase编号: 519363
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H33N5O2/c1-17-3-4-18(2)20(15-17)16-27-10-6-22-26-25-21(28(22)12-11-27)5-9-24-23(29)19-7-13-30-14-8-19/h3-4,15,19H,5-14,16H2,1-2H3,(H,24,29)
• InChIKey: JDWSEQHHXGRCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8907466
• LogD (pH = 7.4): 0.87853026
• Log P: 1.6251671
• 摩尔折射率: 120.1151 cm^3
• 极化性: 45.1358 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.78
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6