2-(4-fluorophenyl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 592326
• 分子式: C26H32FNO5
• 平均质量: 457.5343832
• 单一同位素质量: 457.22645135
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C26H32FNO5/c1-26(16-31-17-26)18-33-24-12-20(7-10-23(24)30-2)14-28(15-22-4-3-11-32-22)25(29)13-19-5-8-21(27)9-6-19/h5-10,12,22H,3-4,11,13-18H2,1-2H3
• InChIKey: ASVHEGLLMZXSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4442904
• LogD (pH = 7.4): 3.4442904
• Log P: 3.4442904
• 摩尔折射率: 123.1729 cm^3
• 极化性: 47.86962 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9