3-[ethyl({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 743051
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)CC(N(Cc2n(c3ccc(cc3)OC)ccn2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3S/c1-3-19(15-8-11-24(21,22)13-15)12-17-18-9-10-20(17)14-4-6-16(23-2)7-5-14/h4-7,9-10,15H,3,8,11-13H2,1-2H3
• InChIKey: GHUYJKANNRQRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26598305
• LogD (pH = 7.4): 0.7186076
• Log P: 0.73019385
• 摩尔折射率: 103.6389 cm^3
• 极化性: 37.788944 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6