1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 578091
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O3S/c1-14-18(25-13-20-14)7-8-19(22)21-9-10-24-17(12-21)11-15-3-5-16(23-2)6-4-15/h3-6,13,17H,7-12H2,1-2H3
• InChIKey: XETNGQNVBXLJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-(4-methoxybenzyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.314971
• LogD (pH = 7.4): 2.3153002
• Log P: 2.3153043
• 摩尔折射率: 97.8957 cm^3
• 极化性: 37.892338 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5