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

• ChemBase编号: 575270
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C23H31N5O2/c1-18(16-19-6-3-2-4-7-19)17-27-12-10-22-26-25-21(28(22)14-13-27)9-11-24-23(29)20-8-5-15-30-20/h2-4,6-7,16,20H,5,8-15,17H2,1H3,(H,24,29)/b18-16+
• InChIKey: DQQHDMPPLCVEFF-FBMGVBCBSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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: 14.90846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8613619
• LogD (pH = 7.4): 0.8822579
• Log P: 1.4742277
• 摩尔折射率: 119.6223 cm^3
• 极化性: 45.122684 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7