N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 543200
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: n1c(c(sc1)CCC(=O)NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2S/c1-14-17(25-13-22-14)5-6-18(23)21-12-19(7-9-24-10-8-19)15-3-2-4-16(20)11-15/h2-4,11,13H,5-10,12H2,1H3,(H,21,23)
• InChIKey: JWWKRGDDQHIHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.810366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4708588
• LogD (pH = 7.4): 2.471188
• Log P: 2.4711921
• 摩尔折射率: 96.4265 cm^3
• 极化性: 36.895184 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6