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)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 392948
• 分子式: C23H26ClN5O3
• 平均质量: 455.93724
• 单一同位素质量: 455.1724174
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C23H26ClN5O3/c1-31-16-19-7-8-20(32-19)23(30)25-14-22-27-26-21-9-10-28(11-12-29(21)22)15-18(24)13-17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,30)/b18-13-
• InChIKey: UWDUGNWOUOBWEW-AQTBWJFISA-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)-5-(methoxymethyl)furan-2-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)-5-(methoxymethyl)furan-2-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)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57351863
• LogD (pH = 7.4): 1.4584817
• Log P: 1.4971836
• 摩尔折射率: 126.1234 cm^3
• 极化性: 46.59881 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.6
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7