2-(adamantan-1-ylsulfanyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 578587
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(cn(nc1)C)CN(C(=O)CSC12CC3CC(C1)CC(C2)C3)CCOC
• Canonical SMILES: COCCN(C(=O)CSC12CC3CC(C2)CC(C1)C3)Cc1cnn(c1)C
• InChI: InChI=1S/C20H31N3O2S/c1-22-12-18(11-21-22)13-23(3-4-25-2)19(24)14-26-20-8-15-5-16(9-20)7-17(6-15)10-20/h11-12,15-17H,3-10,13-14H2,1-2H3
• InChIKey: QRMFGXDKUUIWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(1-adamantylthio)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9159882
• LogD (pH = 7.4): 1.9160676
• Log P: 1.9160687
• 摩尔折射率: 117.0634 cm^3
• 极化性: 41.14489 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8