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

• ChemBase编号: 362677
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)CNC(=O)C1COCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C21H26ClN5O2/c22-18(12-16-4-2-1-3-5-16)14-26-8-6-19-24-25-20(27(19)10-9-26)13-23-21(28)17-7-11-29-15-17/h1-5,12,17H,6-11,13-15H2,(H,23,28)/b18-12-
• InChIKey: ZBJYPEZDXKXXPZ-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• IUPAC传统名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• 别名: N-({7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.631976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.004344857
• LogD (pH = 7.4): 0.8806242
• Log P: 0.91932917
• 摩尔折射率: 115.6131 cm^3
• 极化性: 43.28983 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: 0.69
• LOG S: -2.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6