2-(adamantan-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 467634
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H29N3O2/c1-24-18-4-3-14(8-19(18)25(2)21(24)27)13-23-20(26)12-22-9-15-5-16(10-22)7-17(6-15)11-22/h3-4,8,15-17H,5-7,9-13H2,1-2H3,(H,23,26)
• InChIKey: JTMIDGGXTHUFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.506788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7157793
• LogD (pH = 7.4): 2.7157795
• Log P: 2.7157795
• 摩尔折射率: 104.4376 cm^3
• 极化性: 40.39998 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.91
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 4