3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 860895
• 分子式: C24H27F3N2O4S
• 平均质量: 496.5423896
• 单一同位素质量: 496.16436301
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4c(C(F)(F)F)cccc4)cccc3C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O4S/c1-29(17-10-12-34(31,32)15-17)11-9-22(30)28-14-18-13-16-5-4-7-20(23(16)33-18)19-6-2-3-8-21(19)24(25,26)27/h2-8,17-18H,9-15H2,1H3,(H,28,30)
• InChIKey: ODWNUOMLBTZONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.098388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7949541
• LogD (pH = 7.4): 2.2043996
• Log P: 2.3707616
• 摩尔折射率: 122.6839 cm^3
• 极化性: 48.664997 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.78
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7