5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)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: 410045
• 分子式: C24H26N6O3S
• 平均质量: 478.56664
• 单一同位素质量: 478.17870972
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H26N6O3S/c1-32-16-18-7-8-20(33-18)23(31)25-14-22-28-27-21-9-10-29(11-12-30(21)22)15-19-13-26-24(34-19)17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,31)
• InChIKey: LXAMGWFSWUWLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)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-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-furamide

理论计算性质

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.91
• LOG S: -5.0
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.8157222
• LogD (pH = 7.4): 0.9163702
• Log P: 1.4665072
• 摩尔折射率: 141.1827 cm^3
• 极化性: 49.298965 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.719332
• 质子受体: 6