[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 833124
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(noc2c1CCCC2)CN(Cc1c(cc2c(c1)OCCCO2)OC)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H26N2O4/c1-22(13-16-15-6-3-4-7-17(15)26-21-16)12-14-10-19-20(11-18(14)23-2)25-9-5-8-24-19/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: ZKYWVDSSMGGOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1014824
• LogD (pH = 7.4): 2.7001278
• Log P: 2.7169018
• 摩尔折射率: 99.9328 cm^3
• 极化性: 38.110817 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.62
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5