(3-methoxypropyl)(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 351000
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c12c(OCCC(C1)CN(CCCOC)C)cccc2
• Canonical SMILES: COCCCN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C16H25NO2/c1-17(9-5-10-18-2)13-14-8-11-19-16-7-4-3-6-15(16)12-14/h3-4,6-7,14H,5,8-13H2,1-2H3
• InChIKey: FDXXMTACKXYOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methoxypropyl)(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: (3-methoxypropyl)(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: (3-methoxypropyl)methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0695755
• LogD (pH = 7.4): -0.19899972
• Log P: 2.3946254
• 摩尔折射率: 79.0688 cm^3
• 极化性: 30.841103 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.73
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6