(2E)-N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide

• ChemBase编号: 522621
• 分子式: C27H31FN2O3
• 平均质量: 450.5450432
• 单一同位素质量: 450.23187108
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)/C=C/c1cccc(c1)F)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C27H31FN2O3/c28-22-9-5-7-20(17-22)14-15-26(31)30(25-13-3-4-16-29-27(25)32)19-21-8-6-12-24(18-21)33-23-10-1-2-11-23/h5-9,12,14-15,17-18,23,25H,1-4,10-11,13,16,19H2,(H,29,32)/b15-14+/t25-/m0/s1
• InChIKey: BLFZVCSWIPJJEX-MIFWMJNYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• IUPAC传统名: (2E)-N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• 别名: (2E)-N-[3-(cyclopentyloxy)benzyl]-3-(3-fluorophenyl)-N-[(3S)-2-oxo-3-azepanyl]acrylamide

理论计算性质

JChem

• Acid pKa: 13.37637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7977405
• LogD (pH = 7.4): 4.79774
• Log P: 4.7977405
• 摩尔折射率: 127.0717 cm^3
• 极化性: 48.66219 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.37
• LOG S: -5.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7