(4S,6R)-6-methyl-2-sulfanylidene-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-diazinane-4-carboxamide

• ChemBase编号: 748294
• 分子式: C22H22F3N3O2S
• 平均质量: 449.4891896
• 单一同位素质量: 449.13848262
• SMILES: C1(=S)N[C@H](C(=O)NCC2Oc3c(c4c(C(F)(F)F)cccc4)cccc3C2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O2S/c1-12-9-18(28-21(31)27-12)20(29)26-11-14-10-13-5-4-7-16(19(13)30-14)15-6-2-3-8-17(15)22(23,24)25/h2-8,12,14,18H,9-11H2,1H3,(H,26,29)(H2,27,28,31)/t12-,14?,18+/m1/s1
• InChIKey: ONZSXPUXXLQPRL-CFYCHUOWSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-2-sulfanylidene-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-2-sulfanylidene-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-2-thioxo-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)hexahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.724493
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.6538498
• LogD (pH = 7.4): 3.6538496
• Log P: 3.6538498
• 摩尔折射率: 115.4328 cm^3
• 极化性: 44.928192 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.49
• LOG S: -6.61
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4