N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide

• ChemBase编号: 690486
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: n1c(csc1C)CN(Cc1ccc(cc1)OCCN(C(=O)C1CCCCC1)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)OCCN(C(=O)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O2S/c1-18-24-21(17-29-18)16-25(2)15-19-9-11-22(12-10-19)28-14-13-26(3)23(27)20-7-5-4-6-8-20/h9-12,17,20H,4-8,13-16H2,1-3H3
• InChIKey: GLUXBXHECJTNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide
• IUPAC传统名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide
• 别名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4217136
• LogD (pH = 7.4): 3.6139913
• Log P: 3.703815
• 摩尔折射率: 118.2959 cm^3
• 极化性: 46.071693 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9