(isoquinolin-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 609346
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N(Cc1c2c(cncc2)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1ccnc2)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-2-10-23-19(7-1)15-24(16-20-8-4-12-25-20)14-18-6-3-5-17-13-22-11-9-21(17)18/h1-3,5-7,9-11,13,20H,4,8,12,14-16H2
• InChIKey: SRXXXEGXJFCNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: (isoquinolin-5-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6625258
• LogD (pH = 7.4): 2.3590167
• Log P: 2.6933086
• 摩尔折射率: 99.0822 cm^3
• 极化性: 40.07451 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.51
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6