4-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 334384
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H28N2O2S/c1-18-7-9-22(10-8-18)24(27)25-14-19(2)28-23-6-4-5-20(13-23)15-26(3)16-21-11-12-29-17-21/h4-13,17,19H,14-16H2,1-3H3,(H,25,27)
• InChIKey: CMIJVAXOXAPGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 4-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• 别名: 4-methyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.2080145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4930654
• LogD (pH = 7.4): 4.2658057
• Log P: 5.06792
• 摩尔折射率: 120.3064 cm^3
• 极化性: 46.011555 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9