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

• ChemBase编号: 767720
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(CC1CCOCC1)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(CC1CCOCC1)C
• InChI: InChI=1S/C18H27NO4/c1-19(12-14-4-8-21-9-5-14)13-15-10-17-18(11-16(15)20-2)23-7-3-6-22-17/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: UOQRNLLLUWSQDK-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)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: 1-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2863703
• LogD (pH = 7.4): 0.41339198
• Log P: 1.7518505
• 摩尔折射率: 90.1802 cm^3
• 极化性: 35.215504 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5