N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide

• ChemBase编号: 452919
• 分子式: C27H28FNO3
• 平均质量: 433.5145232
• 单一同位素质量: 433.20532198
• SMILES: C(=O)(N(C1CC1)Cc1cc(OC(COC)C)ccc1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1cccc(c1)c1cccc(c1)F)C1CC1)C
• InChI: InChI=1S/C27H28FNO3/c1-19(18-31-2)32-26-11-3-6-20(14-26)17-29(25-12-13-25)27(30)23-9-4-7-21(15-23)22-8-5-10-24(28)16-22/h3-11,14-16,19,25H,12-13,17-18H2,1-2H3
• InChIKey: YDZDYPKCKNNIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-3'-fluoro-N-[3-(2-methoxy-1-methylethoxy)benzyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4631314
• LogD (pH = 7.4): 5.4631314
• Log P: 5.4631314
• 摩尔折射率: 124.0317 cm^3
• 极化性: 48.721497 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.17
• LOG S: -6.47
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8