(2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)prop-2-enamide

• ChemBase编号: 447643
• 分子式: C24H26FNO3
• 平均质量: 395.4665432
• 单一同位素质量: 395.18967192
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1
• InChI: InChI=1S/C24H26FNO3/c1-24(15-28-16-24)17-29-22-10-5-19(6-11-22)14-26(21-8-9-21)23(27)12-7-18-3-2-4-20(25)13-18/h2-7,10-13,21H,8-9,14-17H2,1H3/b12-7+
• InChIKey: DLGHFNRVJIYVKD-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)prop-2-enamide
• 别名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.174029
• LogD (pH = 7.4): 4.1740294
• Log P: 4.1740294
• 摩尔折射率: 111.3605 cm^3
• 极化性: 42.61973 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.17
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8