2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide

• ChemBase编号: 507094
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H29N3O2S/c1-29(2)15-21-13-19(26-28-22-5-3-4-6-24(22)32-26)9-10-23(21)31-16-25(30)27-14-20-12-17-7-8-18(20)11-17/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H,27,30)/t17-,18+,20-/m1/s1
• InChIKey: AHVHANMLEQPPOA-WSTZPKSXSA-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-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.288054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7313118
• LogD (pH = 7.4): 3.4993205
• Log P: 4.2347894
• 摩尔折射率: 139.5953 cm^3
• 极化性: 51.568928 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7