N-(2-{7-[(3-methylphenyl)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: 506980
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C22H31N5O2/c1-17-3-2-4-18(15-17)16-26-10-6-21-25-24-20(27(21)12-11-26)5-9-23-22(28)19-7-13-29-14-8-19/h2-4,15,19H,5-14,16H2,1H3,(H,23,28)
• InChIKey: KWDXMBCHDSTQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-methylphenyl)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-[(3-methylphenyl)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-(3-methylbenzyl)-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: 15.440152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4300297
• LogD (pH = 7.4): 0.34118253
• Log P: 1.1117457
• 摩尔折射率: 115.0739 cm^3
• 极化性: 43.372753 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: -0.77
• LOG S: -3.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6