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

• ChemBase编号: 795632
• 分子式: C32H29N5O2S
• 平均质量: 547.66996
• 单一同位素质量: 547.20419619
• SMILES: n1c(sc2c1ccc(c2)NC(=O)COc1c(cc(c2ncccn2)cc1)CN1CC=C(CC1)c1ccccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)sc(n2)C)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C32H29N5O2S/c1-22-35-28-10-9-27(19-30(28)40-22)36-31(38)21-39-29-11-8-25(32-33-14-5-15-34-32)18-26(29)20-37-16-12-24(13-17-37)23-6-3-2-4-7-23/h2-12,14-15,18-19H,13,16-17,20-21H2,1H3,(H,36,38)
• InChIKey: RHTKSPYDXWVRCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 5.87
• LOG S: -7.67
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 170.4942 cm^3
• 极化性: 62.310596 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.410277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2855797
• LogD (pH = 7.4): 5.0615797
• Log P: 5.7615023