3-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 733470
• 分子式: C19H21F3N2O3S
• 平均质量: 414.4418496
• 单一同位素质量: 414.1224982
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2ccc(C(F)(F)F)cc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3S/c1-3-9-24(16-8-10-28(25,26)12-16)11-17-13(2)27-18(23-17)14-4-6-15(7-5-14)19(20,21)22/h3-7,16H,1,8-12H2,2H3
• InChIKey: OFMRPQNMPDZGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.359642
• LogD (pH = 7.4): 2.5484922
• Log P: 2.5515194
• 摩尔折射率: 110.7266 cm^3
• 极化性: 38.885666 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 2.53
• LOG S: -3.45
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6