methyl[2-(morpholin-4-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 547485
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CCN(CC2Cc3c(OCC2)cccc3)C)CCOCC1
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCN1CCOCC1
• InChI: InChI=1S/C18H28N2O2/c1-19(7-8-20-9-12-21-13-10-20)15-16-6-11-22-18-5-3-2-4-17(18)14-16/h2-5,16H,6-15H2,1H3
• InChIKey: HEUCVKCMIKWZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-2-morpholin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2526917
• LogD (pH = 7.4): -0.11709433
• Log P: 2.181785
• 摩尔折射率: 90.2535 cm^3
• 极化性: 35.320652 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.62
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5