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

• ChemBase编号: 319152
• 分子式: C24H31NO3S
• 平均质量: 413.57284
• 单一同位素质量: 413.20246486
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C24H31NO3S/c1-17-13-14-29-23(17)24(26)25(19-10-11-19)16-18-9-12-21(27-2)22(15-18)28-20-7-5-3-4-6-8-20/h9,12-15,19-20H,3-8,10-11,16H2,1-2H3
• InChIKey: QMTAASKHGNOEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-methylthiophene-2-carboxamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-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): 5.8160753
• LogD (pH = 7.4): 5.8160753
• Log P: 5.8160753
• 摩尔折射率: 117.2263 cm^3
• 极化性: 45.171654 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.33
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6