2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 564027
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H19N3O3S/c1-11-13-9-16(24-3)15(23-2)8-12(13)4-5-21(11)17(22)14-10-20-6-7-25-18(20)19-14/h6-11H,4-5H2,1-3H3
• InChIKey: VLMOZMMVBWQMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3426561
• LogD (pH = 7.4): 2.3426871
• Log P: 2.3426876
• 摩尔折射率: 107.2796 cm^3
• 极化性: 36.12093 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3