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

• ChemBase编号: 500935
• 分子式: C20H20F3NO4
• 平均质量: 395.3723096
• 单一同位素质量: 395.13444279
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CCOC)cc2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H20F3NO4/c1-26-8-7-19(25)24-12-17-11-15-9-14(5-6-18(15)27-17)13-3-2-4-16(10-13)28-20(21,22)23/h2-6,9-10,17H,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: NUOZGNDGWLQNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.078321
• LogD (pH = 7.4): 4.078321
• Log P: 4.078321
• 摩尔折射率: 92.2539 cm^3
• 极化性: 37.72671 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.22
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6