3-{2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 487506
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)CC(n2c(ncc2)c2cc(CN3CCCC3)c(cc2)OC)C=C1
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1nccn1C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H23N3O3S/c1-25-18-5-4-15(12-16(18)13-21-8-2-3-9-21)19-20-7-10-22(19)17-6-11-26(23,24)14-17/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3
• InChIKey: CBHUSGZVLQMTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.717045
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7779153
• LogD (pH = 7.4): 1.1687546
• Log P: 1.3889935
• 摩尔折射率: 112.0191 cm^3
• 极化性: 40.491135 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5