1-cyclohexyl-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,4-diazepane

• ChemBase编号: 481568
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2CCN(C3CCCCC3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H33N3O3/c25-21(18-15-20(27-17-18)16-22-11-13-26-14-12-22)24-8-4-7-23(9-10-24)19-5-2-1-3-6-19/h15,17,19H,1-14,16H2
• InChIKey: CREFXLMYBSKEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-[5-(4-morpholinylmethyl)-3-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6694686
• LogD (pH = 7.4): 0.30315346
• Log P: 1.7607311
• 摩尔折射率: 106.8676 cm^3
• 极化性: 41.055523 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4