(isoquinolin-5-ylmethyl)[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine

• ChemBase编号: 508461
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H22N2O3/c1-23(13-16-5-3-4-15-12-22-7-6-18(15)16)14-17-10-20-21(11-19(17)24-2)26-9-8-25-20/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: IXUWIOCDVVAMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• IUPAC传统名: (isoquinolin-5-ylmethyl)[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• 别名: (isoquinolin-5-ylmethyl)[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23619911
• LogD (pH = 7.4): 2.0738704
• Log P: 2.7663813
• 摩尔折射率: 100.9272 cm^3
• 极化性: 40.42136 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.39
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5