N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methoxyphenyl)acetamide

• ChemBase编号: 413901
• 分子式: C23H22ClN3O3S
• 平均质量: 455.95708
• 单一同位素质量: 455.10704026
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccnc(n1)SC
• InChI: InChI=1S/C23H22ClN3O3S/c1-29-17-5-3-4-14(8-17)9-21(28)26-13-18-11-16-10-15(12-19(24)22(16)30-18)20-6-7-25-23(27-20)31-2/h3-8,10,12,18H,9,11,13H2,1-2H3,(H,26,28)
• InChIKey: PLPVHCBEVQQASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methoxyphenyl)acetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.335429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6340017
• LogD (pH = 7.4): 4.63437
• Log P: 4.6343746
• 摩尔折射率: 123.0179 cm^3
• 极化性: 48.759308 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -7.0
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5