N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 420555
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(scc1CN(C(=O)CC1CN(C(C)C)CCO1)C)c1ccccc1
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-15(2)23-9-10-25-18(13-23)11-19(24)22(3)12-17-14-26-20(21-17)16-7-5-4-6-8-16/h4-8,14-15,18H,9-13H2,1-3H3
• InChIKey: RKHVHQCUNXIOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(4-isopropyl-2-morpholinyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69214714
• LogD (pH = 7.4): 2.3150084
• Log P: 2.6497326
• 摩尔折射率: 114.7002 cm^3
• 极化性: 41.329693 Å^3
• 极化表面积: 45.67 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: 2.58
• LOG S: -4.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6