[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 601887
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H21ClN2O3/c20-17-9-19-18(24-13-25-19)8-14(17)10-22(12-16-5-3-7-23-16)11-15-4-1-2-6-21-15/h1-2,4,6,8-9,16H,3,5,7,10-13H2
• InChIKey: ZLGYZYQDUAFZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6701696
• LogD (pH = 7.4): 3.137908
• Log P: 3.1487823
• 摩尔折射率: 95.3606 cm^3
• 极化性: 37.740437 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.14
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6