3-methoxy-N-(1-{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}ethyl)benzamide

• ChemBase编号: 515363
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: c1(n2c(nn1)CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C26H28N6O2S/c1-18(28-25(33)20-9-6-10-21(15-20)34-2)24-30-29-23-11-12-31(13-14-32(23)24)17-22-16-27-26(35-22)19-7-4-3-5-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,28,33)
• InChIKey: MSPGTPRMAPZATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{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}ethyl)benzamide
• IUPAC传统名: 3-methoxy-N-(1-{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}ethyl)benzamide
• 别名: 3-methoxy-N-(1-{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}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7787481
• LogD (pH = 7.4): 2.5011847
• Log P: 3.0215757
• 摩尔折射率: 148.3043 cm^3
• 极化性: 52.381554 Å^3
• 极化表面积: 85.17 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: 2.46
• LOG S: -5.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6