4-(cyclohex-3-en-1-ylmethyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 719411
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c12CN(CC3CC=CCC3)CCOc1ccc(c2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CC1CCC=CC1
• InChI: InChI=1S/C21H30N2O2/c1-2-4-18(5-3-1)15-23-10-13-25-21-7-6-19(14-20(21)17-23)16-22-8-11-24-12-9-22/h1-2,6-7,14,18H,3-5,8-13,15-17H2
• InChIKey: ZSPADRMKCPSSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-cyclohexen-1-ylmethyl)-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7981262
• LogD (pH = 7.4): 1.5247409
• Log P: 3.0607042
• 摩尔折射率: 103.5737 cm^3
• 极化性: 39.95085 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -1.35
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4