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]-2-phenoxyacetamide

• ChemBase编号: 390305
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n12c(nnc1CCN(Cc1c(c3occc3)cccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1)C)COc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-20(28-26(33)19-35-22-9-3-2-4-10-22)27-30-29-25-13-14-31(15-16-32(25)27)18-21-8-5-6-11-23(21)24-12-7-17-34-24/h2-12,17,20H,13-16,18-19H2,1H3,(H,28,33)
• InChIKey: FCJGJLSUQRQIDK-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]-2-phenoxyacetamide
• 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]-2-phenoxyacetamide
• 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)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.495071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42002237
• LogD (pH = 7.4): 2.1591442
• Log P: 2.7334456
• 摩尔折射率: 134.5657 cm^3
• 极化性: 52.361443 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: 2.44
• LOG S: -4.45
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8