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

• ChemBase编号: 556311
• 分子式: C27H32F3NO5
• 平均质量: 507.5418896
• 单一同位素质量: 507.22325779
• SMILES: C(c1cc(CC(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cc1cccc(c1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C27H32F3NO5/c1-26(16-34-17-26)18-36-24-12-20(8-9-23(24)33-2)14-31(15-22-7-4-10-35-22)25(32)13-19-5-3-6-21(11-19)27(28,29)30/h3,5-6,8-9,11-12,22H,4,7,10,13-18H2,1-2H3
• InChIKey: DXUOXWKXXHZXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.179437
• LogD (pH = 7.4): 4.179437
• Log P: 4.179437
• 摩尔折射率: 128.9302 cm^3
• 极化性: 49.24909 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.24
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9