4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]morpholine

• ChemBase编号: 615349
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CC(N2CCOCC2)C1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O1CCN(CC1)C1CN(C1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-2-4-18-16(3-1)11-15(5-8-22-18)12-19-13-17(14-19)20-6-9-21-10-7-20/h1-4,15,17H,5-14H2
• InChIKey: WJZRMTPNKOGSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]morpholine
• 别名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7690471
• LogD (pH = 7.4): 0.98908675
• Log P: 2.0700274
• 摩尔折射率: 87.9547 cm^3
• 极化性: 34.588158 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.62
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3