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

• ChemBase编号: 517246
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)CCC
• Canonical SMILES: CCCN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C16H27N5O2/c1-2-8-20-9-6-15-19-18-14(21(15)11-10-20)5-7-17-16(22)13-4-3-12-23-13/h13H,2-12H2,1H3,(H,17,22)
• InChIKey: DBUPTTKEDZNGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-propyl-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-propyl-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-propyl-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: 14.981937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9769793
• LogD (pH = 7.4): -1.2077203
• Log P: -0.224192
• 摩尔折射率: 89.6817 cm^3
• 极化性: 33.884235 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: -0.97
• LOG S: -1.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4