N-{[7-(1,3-benzothiazol-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 857259
• 分子式: C22H24N6O3S
• 平均质量: 452.52936
• 单一同位素质量: 452.16305966
• SMILES: n12c(nnc1CCN(Cc1nc3c(s1)cccc3)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H24N6O3S/c1-30-14-15-6-7-17(31-15)22(29)23-12-20-26-25-19-8-9-27(10-11-28(19)20)13-21-24-16-4-2-3-5-18(16)32-21/h2-7H,8-14H2,1H3,(H,23,29)
• InChIKey: LTKKBSUSAVZOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7306582
• LogD (pH = 7.4): 0.69127285
• Log P: 0.86389714
• 摩尔折射率: 121.4863 cm^3
• 极化性: 46.541985 Å^3
• 极化表面积: 98.31 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: 8
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.17
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6