2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-[1-(naphthalen-1-yl)ethyl]acetamide

• ChemBase编号: 314450
• 分子式: C33H31N3O4S
• 平均质量: 565.68194
• 单一同位素质量: 565.20352749
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC(c1c2c(ccc1)cccc2)C)CN(Cc1ncsc1)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)COc1ccc(cc1CN(Cc1ncsc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H31N3O4S/c1-22(28-9-5-7-23-6-3-4-8-29(23)28)35-33(37)18-38-30-12-10-24(25-11-13-31-32(15-25)40-21-39-31)14-26(30)16-36(2)17-27-19-41-20-34-27/h3-15,19-20,22H,16-18,21H2,1-2H3,(H,35,37)
• InChIKey: DQJIMBLJDNYSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-[1-(naphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-[1-(naphthalen-1-yl)ethyl]acetamide
• 别名: 2-(4-(1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)-N-[1-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.567766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.782236
• LogD (pH = 7.4): 5.4937806
• Log P: 5.51741
• 摩尔折射率: 159.5509 cm^3
• 极化性: 64.51745 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.2
• LOG S: -6.25
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10