N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide

• ChemBase编号: 543633
• 分子式: C28H29NO3
• 平均质量: 427.53476
• 单一同位素质量: 427.21474379
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29NO3/c1-28(18-31-19-28)20-32-26-15-7-21(8-16-26)17-29(25-13-14-25)27(30)24-11-9-23(10-12-24)22-5-3-2-4-6-22/h2-12,15-16,25H,13-14,17-20H2,1H3
• InChIKey: MIOQNHZKPNHOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide
• 别名: N-cyclopropyl-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.173295
• LogD (pH = 7.4): 5.1732955
• Log P: 5.1732955
• 摩尔折射率: 126.5346 cm^3
• 极化性: 50.22596 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: 5.31
• LOG S: -5.83
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8