3-[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]-N-methylbutanamide

• ChemBase编号: 755825
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C1(N(C(CC(=O)NC)C)C)Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)CC(N(C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C15H22N2O/c1-11(8-15(18)16-2)17(3)14-9-12-6-4-5-7-13(12)10-14/h4-7,11,14H,8-10H2,1-3H3,(H,16,18)
• InChIKey: OWEBRXBSMJJITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]-N-methylbutanamide
• IUPAC传统名: 3-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-N-methylbutanamide
• 别名: 3-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 16.34991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5800977
• LogD (pH = 7.4): -0.47870827
• Log P: 1.8512639
• 摩尔折射率: 74.2572 cm^3
• 极化性: 28.759905 Å^3
• 极化表面积: 32.34 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: 1.86
• LOG S: -2.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4