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

• ChemBase编号: 662237
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: n1c(csc1C)CN(Cc1ccc(cc1)OCCN(C(=O)c1ccc(cc1)C)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)OCCN(C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H29N3O2S/c1-18-5-9-21(10-6-18)24(28)27(4)13-14-29-23-11-7-20(8-12-23)15-26(3)16-22-17-30-19(2)25-22/h5-12,17H,13-16H2,1-4H3
• InChIKey: LGTYOPQDJQPVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6758075
• LogD (pH = 7.4): 3.868085
• Log P: 3.9579086
• 摩尔折射率: 122.8054 cm^3
• 极化性: 46.891304 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: 3.42
• LOG S: -4.46
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9