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

• ChemBase编号: 777869
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)C1CCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)C1CCC1)C1CCCC1
• InChI: InChI=1S/C21H31NO3/c1-15(2)25-20-13-16(11-12-19(20)24-3)14-22(18-9-4-5-10-18)21(23)17-7-6-8-17/h11-13,15,17-18H,4-10,14H2,1-3H3
• InChIKey: FDBBGJQGVBHKBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.178643
• LogD (pH = 7.4): 4.178644
• Log P: 4.178644
• 摩尔折射率: 99.3791 cm^3
• 极化性: 39.050804 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5