3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 683335
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-2-17-19-7-11-21(17)10-6-18(23)22-9-4-8-20(12-13-22)15-16-5-3-14-24-16/h3,5,7,11,14H,2,4,6,8-10,12-13,15H2,1H3
• InChIKey: PMXYVDNGWLPTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6451626
• LogD (pH = 7.4): 0.9143269
• Log P: 1.8018918
• 摩尔折射率: 97.7947 cm^3
• 极化性: 37.574326 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6