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

• ChemBase编号: 315183
• 分子式: C33H32N4O5
• 平均质量: 564.63098
• 单一同位素质量: 564.23727014
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC(c1c2c(ccc1)cccc2)C)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H32N4O5/c1-21(27-10-6-8-23-7-4-5-9-28(23)27)34-33(38)19-39-30-13-11-24(25-12-14-31-32(16-25)41-20-40-31)15-26(30)17-37(3)18-29-22(2)35-42-36-29/h4-16,21H,17-20H2,1-3H3,(H,34,38)
• InChIKey: YDSWFKKNKPZBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.465748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.900061
• LogD (pH = 7.4): 4.558656
• Log P: 4.578832
• 摩尔折射率: 159.3046 cm^3
• 极化性: 63.60172 Å^3
• 极化表面积: 98.95 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: 8
• 质子供体: 1
• Log P: 5.1
• LOG S: -5.84
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 10