N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 733275
• 分子式: C32H30N4O4
• 平均质量: 534.605
• 单一同位素质量: 534.22670546
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1cc2c(OCO2)cc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C32H30N4O4/c37-31(35-19-23-7-9-29-30(17-23)40-22-39-29)21-38-28-10-8-26(32-33-13-4-14-34-32)18-27(28)20-36-15-11-25(12-16-36)24-5-2-1-3-6-24/h1-11,13-14,17-18H,12,15-16,19-22H2,(H,35,37)
• InChIKey: HBCUPNOUSLGSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.75137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.352233
• LogD (pH = 7.4): 4.12696
• Log P: 4.8268676
• 摩尔折射率: 163.8039 cm^3
• 极化性: 59.55031 Å^3
• 极化表面积: 85.81 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: 7
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.7
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 9