7-[(2R)-oxolane-2-carbonyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 665024
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@@H]1OCCC1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O2/c24-19(16-7-4-14-25-16)22-11-10-18-21-20-17(23(18)13-12-22)9-8-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2/t16-/m1/s1
• InChIKey: BMDKCPHAJISNTB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2R)-oxolane-2-carbonyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2R)-oxolane-2-carbonyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-[(2R)-tetrahydrofuran-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.934542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2700197
• LogD (pH = 7.4): 1.2705443
• Log P: 1.270551
• 摩尔折射率: 96.5003 cm^3
• 极化性: 36.40976 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4