(3E)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5,5-dimethylhex-3-enoic acid

• ChemBase编号: 386642
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1CCN(C(/C=C/C(C)(C)C)C(=O)O)CCC1)c1occc1
• Canonical SMILES: OC(=O)C(N1CCCN(CC1)C(=O)c1ccco1)/C=C/C(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)8-7-14(17(22)23)19-9-5-10-20(12-11-19)16(21)15-6-4-13-24-15/h4,6-8,13-14H,5,9-12H2,1-3H3,(H,22,23)/b8-7+
• InChIKey: LWIPJPAPHPUSKE-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5,5-dimethylhex-3-enoic acid
• IUPAC传统名: (3E)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5,5-dimethylhex-3-enoic acid
• 别名: (3E)-2-[4-(2-furoyl)-1,4-diazepan-1-yl]-5,5-dimethylhex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.791979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6076379
• LogD (pH = 7.4): -0.67823464
• Log P: -0.6071036
• 摩尔折射率: 92.527 cm^3
• 极化性: 35.068966 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.36
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5