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

• ChemBase编号: 484342
• 分子式: C25H33NO4S
• 平均质量: 443.59882
• 单一同位素质量: 443.21302954
• SMILES: C(=O)(c1sc(cc1)C)N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1ccc(s1)C)C1CCCC1
• InChI: InChI=1S/C25H33NO4S/c1-18-10-13-24(31-18)25(27)26(20-7-3-4-8-20)16-19-11-12-22(23(15-19)28-2)30-17-21-9-5-6-14-29-21/h10-13,15,20-21H,3-9,14,16-17H2,1-2H3
• InChIKey: ONFHMRPSSIGSKV-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4569707
• LogD (pH = 7.4): 5.4569707
• Log P: 5.4569707
• 摩尔折射率: 123.6839 cm^3
• 极化性: 47.71794 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.02
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7