4-(2-methoxyethyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 684529
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: C1(=O)N(CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C18H30N2O2/c1-15(2)17-6-4-16(5-7-17)14-19-9-8-18(21)20(11-10-19)12-13-22-3/h4,17H,1,5-14H2,2-3H3/t17-/m1/s1
• InChIKey: IOEBATANFHMBQM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methoxyethyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-(2-methoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1764164
• LogD (pH = 7.4): 0.55252874
• Log P: 1.7846931
• 摩尔折射率: 91.4559 cm^3
• 极化性: 35.370544 Å^3
• 极化表面积: 32.78 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: 3.67
• LOG S: -1.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5