(2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)prop-2-enamide

• ChemBase编号: 339951
• 分子式: C25H30FNO3
• 平均质量: 411.5090032
• 单一同位素质量: 411.22097205
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ccc(OC(COC)C)cc1)C1CCCC1
• Canonical SMILES: COCC(Oc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)C1CCCC1)C
• InChI: InChI=1S/C25H30FNO3/c1-19(18-29-2)30-24-13-10-21(11-14-24)17-27(23-8-3-4-9-23)25(28)15-12-20-6-5-7-22(26)16-20/h5-7,10-16,19,23H,3-4,8-9,17-18H2,1-2H3/b15-12+
• InChIKey: CMARUXVSWWXERJ-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)prop-2-enamide
• 别名: (2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-[4-(2-methoxy-1-methylethoxy)benzyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2103
• LogD (pH = 7.4): 5.210301
• Log P: 5.210301
• 摩尔折射率: 117.8432 cm^3
• 极化性: 45.186703 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: 5.06
• LOG S: -5.86
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8