(2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 720750
• 分子式: C23H21ClN2O2S
• 平均质量: 424.94304
• 单一同位素质量: 424.1012266
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)/C=C/c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C23H21ClN2O2S/c1-18(24)17-28-21-8-6-19(7-9-21)15-26(16-20-4-2-12-25-14-20)23(27)11-10-22-5-3-13-29-22/h2-14H,1,15-17H2/b11-10+
• InChIKey: BZIHNIFUVZBUAU-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6587405
• LogD (pH = 7.4): 4.7299833
• Log P: 4.730993
• 摩尔折射率: 118.9758 cm^3
• 极化性: 45.297302 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.93
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9