N-[1-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-methoxybenzamide

• ChemBase编号: 398381
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1c(c3occc3)cccc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1)C
• InChI: InChI=1S/C27H29N5O3/c1-19(28-27(33)20-8-5-9-22(17-20)34-2)26-30-29-25-12-13-31(14-15-32(25)26)18-21-7-3-4-10-23(21)24-11-6-16-35-24/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,28,33)
• InChIKey: UBWHDZQOMBWJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-methoxybenzamide
• IUPAC传统名: N-[1-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-methoxybenzamide
• 别名: N-(1-{7-[2-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59962213
• LogD (pH = 7.4): 2.3387485
• Log P: 2.9130452
• 摩尔折射率: 135.7373 cm^3
• 极化性: 52.14068 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.12
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6