N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(morpholin-2-yl)acetamide

• ChemBase编号: 562518
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: C(=O)(N(Cc1c(ccs1)C)CC(C)C)CC1OCCNC1
• Canonical SMILES: CC(CN(C(=O)CC1CNCCO1)Cc1sccc1C)C
• InChI: InChI=1S/C16H26N2O2S/c1-12(2)10-18(11-15-13(3)4-7-21-15)16(19)8-14-9-17-5-6-20-14/h4,7,12,14,17H,5-6,8-11H2,1-3H3
• InChIKey: CHLHVPKRXLHUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(morpholin-2-yl)acetamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.367824
• LogD (pH = 7.4): 1.3210057
• Log P: 2.3988729
• 摩尔折射率: 86.1256 cm^3
• 极化性: 33.696056 Å^3
• 极化表面积: 41.57 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: 2.5
• LOG S: -3.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6