N-(1-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase编号: 577807
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: c1(n2c(nn1)CCN(C(=O)CCc1nc3c(s1)cccc3)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)CCc1nc2c(s1)cccc2)NC(=O)C)C
• InChI: InChI=1S/C23H30N6O2S/c1-15(2)14-18(24-16(3)30)23-27-26-20-10-11-28(12-13-29(20)23)22(31)9-8-21-25-17-6-4-5-7-19(17)32-21/h4-7,15,18H,8-14H2,1-3H3,(H,24,30)
• InChIKey: QSRVBPANNWATOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: N-(1-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-(1-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.960177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5501913
• LogD (pH = 7.4): 1.5503434
• Log P: 1.5503464
• 摩尔折射率: 124.2277 cm^3
• 极化性: 48.62616 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -5.33
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6