3-chloro-N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 355884
• 分子式: C23H28ClNO3
• 平均质量: 401.92632
• 单一同位素质量: 401.17577144
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cccc(c1)Cl)C1CCCC1
• InChI: InChI=1S/C23H28ClNO3/c1-16(2)28-22-13-17(11-12-21(22)27-3)15-25(20-9-4-5-10-20)23(26)18-7-6-8-19(24)14-18/h6-8,11-14,16,20H,4-5,9-10,15H2,1-3H3
• InChIKey: HPOAZUFWDCYGPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.412498
• LogD (pH = 7.4): 5.4124985
• Log P: 5.4124985
• 摩尔折射率: 112.8542 cm^3
• 极化性: 43.654797 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.68
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5