2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(9H-fluoren-9-yl)acetamide

• ChemBase编号: 860185
• 分子式: C34H30N4O5
• 平均质量: 574.6258
• 单一同位素质量: 574.22162008
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC(=O)COc1c(cc(c2cc3c(OCO3)cc2)cc1)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)NC1c2ccccc2c2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H30N4O5/c1-21-29(37-43-36-21)18-38(2)17-24-15-22(23-12-14-31-32(16-23)42-20-41-31)11-13-30(24)40-19-33(39)35-34-27-9-5-3-7-25(27)26-8-4-6-10-28(26)34/h3-16,34H,17-20H2,1-2H3,(H,35,39)
• InChIKey: ZQVFUIKBWXZNGO-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-(9H-fluoren-9-yl)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-(9H-fluoren-9-yl)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-9H-fluoren-9-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.422303
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9522288
• LogD (pH = 7.4): 4.610821
• Log P: 4.631
• 摩尔折射率: 161.7966 cm^3
• 极化性: 64.46864 Å^3
• 极化表面积: 98.95 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: 8
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.79
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9