N-cyclopropyl-N-({4-[3-(dimethylamino)propoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 385822
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1ccc(cc1)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)CN(C(=O)c1sccc1C)C1CC1)C
• InChI: InChI=1S/C21H28N2O2S/c1-16-11-14-26-20(16)21(24)23(18-7-8-18)15-17-5-9-19(10-6-17)25-13-4-12-22(2)3/h5-6,9-11,14,18H,4,7-8,12-13,15H2,1-3H3
• InChIKey: GNGWBTUWAZLTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[3-(dimethylamino)propoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[3-(dimethylamino)propoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[3-(dimethylamino)propoxy]benzyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4989134
• LogD (pH = 7.4): 1.9555391
• Log P: 3.8085117
• 摩尔折射率: 108.0324 cm^3
• 极化性: 41.222458 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8