N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 732551
• 分子式: C18H20ClNO3S
• 平均质量: 365.8743
• 单一同位素质量: 365.08524219
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1ccc(s1)C1CCCO1)C)Cl
• InChI: InChI=1S/C18H20ClNO3S/c1-20(11-12-10-13(19)5-6-14(12)22-2)18(21)17-8-7-16(24-17)15-4-3-9-23-15/h5-8,10,15H,3-4,9,11H2,1-2H3
• InChIKey: FJBBKPMMIUSJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8287468
• LogD (pH = 7.4): 3.8287468
• Log P: 3.8287468
• 摩尔折射率: 96.2627 cm^3
• 极化性: 36.854244 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.51
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5