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

• ChemBase编号: 330571
• 分子式: C31H30N4O3
• 平均质量: 506.5949
• 单一同位素质量: 506.23179084
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(OC)ccc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C31H30N4O3/c1-37-28-10-5-9-27(20-28)34-30(36)22-38-29-12-11-25(31-32-15-6-16-33-31)19-26(29)21-35-17-13-24(14-18-35)23-7-3-2-4-8-23/h2-13,15-16,19-20H,14,17-18,21-22H2,1H3,(H,34,36)
• InChIKey: QUTDNVCNAJOTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(3-methoxyphenyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(3-methoxyphenyl)-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: 12.421644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7896981
• LogD (pH = 7.4): 4.56442
• Log P: 5.2643266
• 摩尔折射率: 161.446 cm^3
• 极化性: 57.772793 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.31
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8