(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 696982
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12c(OCCCO1)ccc(c2)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H25NO3/c1-16(2)15-25-19-6-3-5-17(11-19)13-22-14-18-7-8-20-21(12-18)24-10-4-9-23-20/h3,5-8,11-12,22H,1,4,9-10,13-15H2,2H3
• InChIKey: VUNNLPPYVUXESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl){3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7133068
• LogD (pH = 7.4): 2.3059943
• Log P: 3.6460998
• 摩尔折射率: 99.6493 cm^3
• 极化性: 39.087784 Å^3
• 极化表面积: 39.72 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.95
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 7