5-(methoxymethyl)-N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 399743
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)nnc2CNC(=O)c1ccc(o1)COC
• InChI: InChI=1S/C24H29N5O4/c1-3-14-32-20-7-5-4-6-18(20)16-28-11-10-22-26-27-23(29(22)13-12-28)15-25-24(30)21-9-8-19(33-21)17-31-2/h3-9H,1,10-17H2,2H3,(H,25,30)
• InChIKey: KITUGHTXUHMPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide
• 别名: N-({7-[2-(allyloxy)benzyl]-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: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9985548
• LogD (pH = 7.4): 0.7185517
• Log P: 1.2240833
• 摩尔折射率: 126.7145 cm^3
• 极化性: 47.197666 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.64
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 9