N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 95636
• 分子式: C20H19Cl3FNOS
• 平均质量: 446.7933632
• 单一同位素质量: 445.02369649
• SMILES: O=C(C1C(c2c(cccc2)C1)C(Cl)Cl)NCCSCc1c(cccc1Cl)F
• Canonical SMILES: Fc1cccc(c1CSCCNC(=O)C1Cc2c(C1C(Cl)Cl)cccc2)Cl
• InChI: InChI=1S/C20H19Cl3FNOS/c21-16-6-3-7-17(24)15(16)11-27-9-8-25-20(26)14-10-12-4-1-2-5-13(12)18(14)19(22)23/h1-7,14,18-19H,8-11H2,(H,25,26)
• InChIKey: NCVIVOSGWPPIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N2-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-1-(dichloromethyl)indane-2-carboxamide

登记号

• MDL号: MFCD00120718
• PubChem SID: 162082285
• PubChem CID: 2780147

理论计算性质

• Acid pKa: 12.725512
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.6174555
• LogD (pH = 7.4): 5.617454
• Log P: 5.617456
• 摩尔折射率: 113.2675 cm^3
• 极化性: 43.443676 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false