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

• ChemBase编号: 728434
• 分子式: C31H29ClN4O3
• 平均质量: 541.03996
• 单一同位素质量: 540.19281849
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(ccc1OC)Cl)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1)Cl
• InChI: InChI=1S/C31H29ClN4O3/c1-38-29-11-9-26(32)19-27(29)35-30(37)21-39-28-10-8-24(31-33-14-5-15-34-31)18-25(28)20-36-16-12-23(13-17-36)22-6-3-2-4-7-22/h2-12,14-15,18-19H,13,16-17,20-21H2,1H3,(H,35,37)
• InChIKey: CHIKPEOLRKOTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(5-chloro-2-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: 11.463468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.353887
• LogD (pH = 7.4): 5.128577
• Log P: 5.8285146
• 摩尔折射率: 166.2508 cm^3
• 极化性: 59.610504 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: 5.16
• LOG S: -7.01
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8