5-{3-[1-(dimethylamino)ethyl]phenyl}-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 593309
• 分子式: C19H21NO
• 平均质量: 279.37614
• 单一同位素质量: 279.1623143
• SMILES: c12c(C(=O)CC2)ccc(c1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1ccc2c(c1)CCC2=O)C)C
• InChI: InChI=1S/C19H21NO/c1-13(20(2)3)14-5-4-6-15(11-14)16-7-9-18-17(12-16)8-10-19(18)21/h4-7,9,11-13H,8,10H2,1-3H3
• InChIKey: MZGLIUNKDSFPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(dimethylamino)ethyl]phenyl}-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 5-{3-[1-(dimethylamino)ethyl]phenyl}-2,3-dihydroinden-1-one
• 别名: 5-{3-[1-(dimethylamino)ethyl]phenyl}indan-1-one

理论计算性质

JChem

• Acid pKa: 16.143394
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82279015
• LogD (pH = 7.4): 2.5307953
• Log P: 3.8417532
• 摩尔折射率: 87.8234 cm^3
• 极化性: 35.130985 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.43
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3