2-[4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 829149
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(scc1C)CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C
• Canonical SMILES: CN(Cc1scc(n1)C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H25N3O2S/c1-15-14-25-18(20-15)12-21(2)11-16-5-7-17(8-6-16)24-13-19(23)22-9-3-4-10-22/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: UCDSLWNMZPUCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3875142
• LogD (pH = 7.4): 1.7315242
• Log P: 1.8689641
• 摩尔折射率: 100.0446 cm^3
• 极化性: 38.710533 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7