3-methoxy-N-(1-{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)propanamide

• ChemBase编号: 464695
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C22H31N5O2/c1-17(15-19-7-5-4-6-8-19)16-26-11-9-20-24-25-22(27(20)13-12-26)18(2)23-21(28)10-14-29-3/h4-8,15,18H,9-14,16H2,1-3H3,(H,23,28)/b17-15+
• InChIKey: QUCISYCPTAOTBU-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{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)propanamide
• IUPAC传统名: 3-methoxy-N-(1-{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)propanamide
• 别名: 3-methoxy-N-(1-{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)propanamide

理论计算性质

JChem

• Acid pKa: 13.125509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.819353
• LogD (pH = 7.4): 0.903529
• Log P: 1.4252383
• 摩尔折射率: 116.8299 cm^3
• 极化性: 44.008118 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.29
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7