[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 538087
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-24-19-12-21-20(26-9-10-27-21)11-17(19)14-23(15-18-3-2-8-25-18)13-16-4-6-22-7-5-16/h4-7,11-12,18H,2-3,8-10,13-15H2,1H3
• InChIKey: KCEHNFLDIBMKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.60405314
• LogD (pH = 7.4): 2.024297
• Log P: 2.1954935
• 摩尔折射率: 102.7317 cm^3
• 极化性: 40.223904 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.28
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 7