1-[2-({2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 676036
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(CC2CN(C(=O)C)CCO2)ccn1)c1scc(c1)CN1CCCC1
• Canonical SMILES: CC(=O)N1CCOC(C1)Cn1ccnc1c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-15(24)22-8-9-25-17(12-22)13-23-7-4-20-19(23)18-10-16(14-26-18)11-21-5-2-3-6-21/h4,7,10,14,17H,2-3,5-6,8-9,11-13H2,1H3
• InChIKey: LLOZPHXHHRFYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl}methyl)morpholin-4-yl]ethanone
• 别名: 4-acetyl-2-({2-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-imidazol-1-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9689624
• LogD (pH = 7.4): -0.15876415
• Log P: 1.3143699
• 摩尔折射率: 113.0197 cm^3
• 极化性: 40.14731 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5