3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 560318
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)CCSCc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)CCSCc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C19H23FN2O2S/c1-24-12-11-22(14-16-6-9-21-10-7-16)19(23)8-13-25-15-17-2-4-18(20)5-3-17/h2-7,9-10H,8,11-15H2,1H3
• InChIKey: RNUMQADUQDPZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.588826
• LogD (pH = 7.4): 2.6968098
• Log P: 2.6984293
• 摩尔折射率: 99.7179 cm^3
• 极化性: 38.372864 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.11
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10