2-[3-(1H-imidazol-2-yl)benzoyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 554339
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C22H23N3O3/c1-14-18-13-20(28-3)19(27-2)12-15(18)7-10-25(14)22(26)17-6-4-5-16(11-17)21-23-8-9-24-21/h4-6,8-9,11-14H,7,10H2,1-3H3,(H,23,24)
• InChIKey: UKQLGLJDCOQNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-2-yl)benzoyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[3-(1H-imidazol-2-yl)benzoyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-[3-(1H-imidazol-2-yl)benzoyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.624061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3788376
• LogD (pH = 7.4): 3.0146313
• Log P: 3.0431325
• 摩尔折射率: 118.2536 cm^3
• 极化性: 41.498875 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4