(2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}prop-2-enamide

• ChemBase编号: 781510
• 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)(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)/C=C/c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C25H30FNO3/c1-18(2)30-24-16-20(11-13-23(24)29-3)17-27(22-9-4-5-10-22)25(28)14-12-19-7-6-8-21(26)15-19/h6-8,11-16,18,22H,4-5,9-10,17H2,1-3H3/b14-12+
• InChIKey: BDJJMSBVQPWCQM-WYMLVPIESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-[(3-isopropoxy-4-methoxyphenyl)methyl]prop-2-enamide
• 别名: (2E)-N-cyclopentyl-3-(3-fluorophenyl)-N-(3-isopropoxy-4-methoxybenzyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4564123
• LogD (pH = 7.4): 5.4564133
• Log P: 5.4564133
• 摩尔折射率: 118.0115 cm^3
• 极化性: 45.171818 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: 5.58
• LOG S: -5.85
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6