2-methoxy-N-(2-methyl-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}propyl)acetamide

• ChemBase编号: 440603
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: c1(n2c(nn1)CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)C(C)C
• InChI: InChI=1S/C23H30N6O2S/c1-16(2)21(25-20(30)15-31-3)22-27-26-19-9-10-28(11-12-29(19)22)14-18-13-24-23(32-18)17-7-5-4-6-8-17/h4-8,13,16,21H,9-12,14-15H2,1-3H3,(H,25,30)
• InChIKey: VEKUVNYRVYGHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methyl-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}propyl)acetamide
• IUPAC传统名: 2-methoxy-N-(2-methyl-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}propyl)acetamide
• 别名: 2-methoxy-N-(2-methyl-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}propyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.25156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20397575
• LogD (pH = 7.4): 1.5183467
• Log P: 2.0384462
• 摩尔折射率: 136.6196 cm^3
• 极化性: 48.55286 Å^3
• 极化表面积: 85.17 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: 1.2
• LOG S: -3.73
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6