N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 380688
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(c(ncs1)C)CN(C(=O)CC1CN(C(C)C)CCO1)Cc1ccccc1
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)23-9-10-26-19(13-23)11-21(25)24(12-18-7-5-4-6-8-18)14-20-17(3)22-15-27-20/h4-8,15-16,19H,9-14H2,1-3H3
• InChIKey: AHLNMJSLKNXJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-benzyl-2-(4-isopropylmorpholin-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: N-benzyl-2-(4-isopropylmorpholin-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57405794
• LogD (pH = 7.4): 2.1970475
• Log P: 2.5317733
• 摩尔折射率: 109.109 cm^3
• 极化性: 42.40664 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7