N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 497348
• 分子式: C24H31NO4S
• 平均质量: 429.57224
• 单一同位素质量: 429.19737948
• SMILES: C(=O)(N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1)c1sccc1
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C24H31NO4S/c1-27-22-15-18(11-12-21(22)29-17-20-9-4-5-13-28-20)16-25(19-7-2-3-8-19)24(26)23-10-6-14-30-23/h6,10-12,14-15,19-20H,2-5,7-9,13,16-17H2,1H3
• InChIKey: VQDOSBNRGFLJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8111095
• LogD (pH = 7.4): 4.8111095
• Log P: 4.8111095
• 摩尔折射率: 118.6276 cm^3
• 极化性: 45.958843 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7