2-(cyclopropylmethyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 678760
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC1CC1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC1CC1
• InChI: InChI=1S/C15H17NO3/c1-18-13-6-5-12-11(14(13)19-2)7-8-16(15(12)17)9-10-3-4-10/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: PYBIOJSKZZNWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-(cyclopropylmethyl)-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-(cyclopropylmethyl)-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0131404
• LogD (pH = 7.4): 2.0131404
• Log P: 2.0131404
• 摩尔折射率: 73.2009 cm^3
• 极化性: 27.624863 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.51
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4