2-[2-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 705418
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(c(ccs1)C)CN(Cc1c(OCC(=O)N)cccc1)C1CCCC1
• Canonical SMILES: NC(=O)COc1ccccc1CN(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C20H26N2O2S/c1-15-10-11-25-19(15)13-22(17-7-3-4-8-17)12-16-6-2-5-9-18(16)24-14-20(21)23/h2,5-6,9-11,17H,3-4,7-8,12-14H2,1H3,(H2,21,23)
• InChIKey: IUTYQOQXYGHPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]acetamide
• 别名: 2-[2-({cyclopentyl[(3-methyl-2-thienyl)methyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.602434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6724395
• LogD (pH = 7.4): 2.2004433
• Log P: 3.9334898
• 摩尔折射率: 101.9276 cm^3
• 极化性: 39.58029 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.0
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8