[(8-methoxy-2H-chromen-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 332637
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: O1c2c(C=C(C1)CN(Cc1ncccc1)CC1OCCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H26N2O3/c1-25-21-9-4-6-18-12-17(16-27-22(18)21)13-24(15-20-8-5-11-26-20)14-19-7-2-3-10-23-19/h2-4,6-7,9-10,12,20H,5,8,11,13-16H2,1H3
• InChIKey: GSSZJZTVFKVILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(8-methoxy-2H-chromen-3-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): 1.3886349
• LogD (pH = 7.4): 2.6019285
• Log P: 2.6972444
• 摩尔折射率: 105.8293 cm^3
• 极化性: 41.227684 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.06
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7