2,5-dimethyl-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-3-carboxamide

• ChemBase编号: 833249
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H29N5O3/c1-4-13-31-21-8-6-5-7-19(21)16-28-10-9-22-26-27-23(29(22)12-11-28)15-25-24(30)20-14-17(2)32-18(20)3/h4-8,14H,1,9-13,15-16H2,2-3H3,(H,25,30)
• InChIKey: BLWVUHQOMWWCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-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-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-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-3-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)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31521216
• LogD (pH = 7.4): 1.4018948
• Log P: 1.907427
• 摩尔折射率: 125.6918 cm^3
• 极化性: 46.33893 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: 1.81
• LOG S: -4.34
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8