N-cyclopropyl-3-(3-fluorophenyl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 328315
• 分子式: C28H28FNO3
• 平均质量: 445.5252232
• 单一同位素质量: 445.20532198
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2COCC2)ccc1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N(C1CC1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C28H28FNO3/c29-25-8-3-6-23(16-25)22-5-2-7-24(15-22)28(31)30(26-10-11-26)17-20-4-1-9-27(14-20)33-19-21-12-13-32-18-21/h1-9,14-16,21,26H,10-13,17-19H2
• InChIKey: NBEZHPFIUUDDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-fluorophenyl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-(3-fluorophenyl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-3'-fluoro-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1123066
• LogD (pH = 7.4): 5.112307
• Log P: 5.112307
• 摩尔折射率: 127.1631 cm^3
• 极化性: 49.833153 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -6.44
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8