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

• ChemBase编号: 379339
• 分子式: C28H29N5O5
• 平均质量: 515.56036
• 单一同位素质量: 515.21686905
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCCc1ncccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)NCCc1ccccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29N5O5/c1-19-24(32-38-31-19)16-33(2)15-22-13-20(21-7-9-26-27(14-21)37-18-36-26)6-8-25(22)35-17-28(34)30-12-10-23-5-3-4-11-29-23/h3-9,11,13-14H,10,12,15-18H2,1-2H3,(H,30,34)
• InChIKey: KFWWFQKAOZIZLV-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-[2-(pyridin-2-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-[2-(pyridin-2-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-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.59484
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5508239
• LogD (pH = 7.4): 2.2528322
• Log P: 2.2735927
• 摩尔折射率: 140.4559 cm^3
• 极化性: 55.194145 Å^3
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.06
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 11