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

• ChemBase编号: 380899
• 分子式: C29H31NO3
• 平均质量: 441.56134
• 单一同位素质量: 441.23039386
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)C)cc1)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1
• InChI: InChI=1S/C29H31NO3/c1-21-3-7-23(8-4-21)24-9-11-25(12-10-24)28(31)30(26-13-14-26)17-22-5-15-27(16-6-22)33-20-29(2)18-32-19-29/h3-12,15-16,26H,13-14,17-20H2,1-2H3
• InChIKey: AYOQQZNLGBQGTD-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-(4-methylphenyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-(4-methylphenyl)benzamide
• 别名: N-cyclopropyl-4'-methyl-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): 5.6867166
• LogD (pH = 7.4): 5.6867166
• Log P: 5.6867166
• 摩尔折射率: 131.5758 cm^3
• 极化性: 51.99089 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: 5.1
• LOG S: -6.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8