N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 858086
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: C(=O)(c1sc(cc1)C)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1ccc(s1)C)C1CCCC1
• InChI: InChI=1S/C22H29NO3S/c1-15(2)26-20-13-17(10-11-19(20)25-4)14-23(18-7-5-6-8-18)22(24)21-12-9-16(3)27-21/h9-13,15,18H,5-8,14H2,1-4H3
• InChIKey: AVUPVYRUJQCGHX-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3671956
• LogD (pH = 7.4): 5.367196
• Log P: 5.367196
• 摩尔折射率: 109.9956 cm^3
• 极化性: 42.221394 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: 5.03
• LOG S: -5.15
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5