3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-phenylmorpholin-2-yl)methyl]propanamide

• ChemBase编号: 857041
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(CC(OCC1)CNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-20-14)7-8-18(22)19-11-16-12-21(9-10-23-16)15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,19,22)
• InChIKey: MYRLOCZIWNJJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-phenylmorpholin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-phenylmorpholin-2-yl)methyl]propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-phenyl-2-morpholinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.470583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1455567
• LogD (pH = 7.4): 2.1459253
• Log P: 2.14593
• 摩尔折射率: 95.6858 cm^3
• 极化性: 36.511703 Å^3
• 极化表面积: 54.46 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: 0.98
• LOG S: -2.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6