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

• ChemBase编号: 350317
• 分子式: C24H24ClN3O3S
• 平均质量: 469.98366
• 单一同位素质量: 469.12269032
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccnc(n1)SC
• InChI: InChI=1S/C24H24ClN3O3S/c1-30-18-5-3-4-15(10-18)6-7-22(29)27-14-19-12-17-11-16(13-20(25)23(17)31-19)21-8-9-26-24(28-21)32-2/h3-5,8-11,13,19H,6-7,12,14H2,1-2H3,(H,27,29)
• InChIKey: PFDSUJCGXUHVEF-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)-3-(3-methoxyphenyl)propanamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methoxyphenyl)propanamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.475225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0785704
• LogD (pH = 7.4): 5.0789385
• Log P: 5.0789433
• 摩尔折射率: 127.6189 cm^3
• 极化性: 50.601532 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.33
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6