2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 612933
• 分子式: C22H25N3O4S2
• 平均质量: 459.5816
• 单一同位素质量: 459.1286483
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c(cc(c3nc4c(s3)cccc4)cc2)CN(C)C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O4S2/c1-25(2)12-16-11-15(22-24-18-5-3-4-6-20(18)30-22)7-8-19(16)29-13-21(26)23-17-9-10-31(27,28)14-17/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,26)
• InChIKey: CQCBJEDHNZYZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.752746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9067097
• LogD (pH = 7.4): 0.8612987
• Log P: 1.5967679
• 摩尔折射率: 130.5907 cm^3
• 极化性: 49.31996 Å^3
• 极化表面积: 88.6 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: 1.82
• LOG S: -3.39
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6