2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 510336
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: n1c(scc1CN(C(=O)CC1c2c(CC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H24N2OS/c1-13(2)19-20-16(12-23-19)11-21(3)18(22)10-15-9-8-14-6-4-5-7-17(14)15/h4-7,12-13,15H,8-11H2,1-3H3
• InChIKey: KPQWGAQALWERHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.863417
• LogD (pH = 7.4): 3.8640041
• Log P: 3.8640115
• 摩尔折射率: 94.3107 cm^3
• 极化性: 36.42603 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5