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}-2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 848579
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: c1(n2c(nn1)CCN(C(=O)CCc1nc3c(s1)cccc3)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H28N6O3S/c1-16(2)23(27-25(33)17-10-14-34-15-17)24-29-28-20-9-11-30(12-13-31(20)24)22(32)8-7-21-26-18-5-3-4-6-19(18)35-21/h3-6,10,14-16,23H,7-9,11-13H2,1-2H3,(H,27,33)
• InChIKey: VMENOPVOBWULQG-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}-2-methylpropyl)furan-3-carboxamide
• 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}-2-methylpropyl)furan-3-carboxamide
• 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}-2-methylpropyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.965189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1779966
• LogD (pH = 7.4): 2.1781495
• Log P: 2.1781514
• 摩尔折射率: 132.7336 cm^3
• 极化性: 51.208504 Å^3
• 极化表面积: 106.15 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: 1.01
• LOG S: -5.52
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6