N-(2-{7-[(3-methylphenyl)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: 390907
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-4-2-5-17(14-16)15-25-10-8-20-24-23-19(26(20)12-11-25)7-9-22-21(27)18-6-3-13-28-18/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,22,27)
• InChIKey: OCHMEMKUOCXIHA-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)oxolane-2-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)oxolane-2-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-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.923801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4074032
• LogD (pH = 7.4): 0.36380896
• Log P: 1.1343721
• 摩尔折射率: 110.0629 cm^3
• 极化性: 41.533344 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: 0.22
• LOG S: -3.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6