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

• ChemBase编号: 444192
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H31N5O2/c1-16-12-17(2)14-18(13-16)15-26-8-6-21-25-24-20(27(21)10-9-26)5-7-23-22(28)19-4-3-11-29-19/h12-14,19H,3-11,15H2,1-2H3,(H,23,28)
• InChIKey: CWBGFSXYAKVCMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8557623
• LogD (pH = 7.4): 0.9124336
• Log P: 1.6477935
• 摩尔折射率: 115.1041 cm^3
• 极化性: 43.296143 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: 0.72
• LOG S: -3.64
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6