N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 724058
• 分子式: C21H20F3NO4
• 平均质量: 407.3830096
• 单一同位素质量: 407.13444279
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)C3OCCC3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCO1)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H20F3NO4/c22-21(23,24)29-16-4-1-3-13(10-16)14-6-7-18-15(9-14)11-17(28-18)12-25-20(26)19-5-2-8-27-19/h1,3-4,6-7,9-10,17,19H,2,5,8,11-12H2,(H,25,26)
• InChIKey: VGPKOPQQPSUYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.901557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.459062
• LogD (pH = 7.4): 4.459062
• Log P: 4.459062
• 摩尔折射率: 94.8408 cm^3
• 极化性: 38.842937 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.34
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5