N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 369249
• 分子式: C24H24FNO3S
• 平均质量: 425.5156632
• 单一同位素质量: 425.14609285
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C24H24FNO3S/c1-16-3-12-23(30-16)24(27)26(20-9-10-20)14-18-6-11-21(22(13-18)28-2)29-15-17-4-7-19(25)8-5-17/h3-8,11-13,20H,9-10,14-15H2,1-2H3
• InChIKey: YHFMBMUECONZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-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): 5.571851
• LogD (pH = 7.4): 5.571851
• Log P: 5.571851
• 摩尔折射率: 116.4552 cm^3
• 极化性: 44.1171 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.42
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7