1-(1,4-oxazepan-4-yl)-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]morpholin-3-yl}ethan-1-one

• ChemBase编号: 862468
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: C(=O)(CC1N(CCC2=C(CCCC2(C)C)C)CCOC1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CC1COCCN1CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H38N2O3/c1-18-6-4-8-22(2,3)20(18)7-10-23-11-15-27-17-19(23)16-21(25)24-9-5-13-26-14-12-24/h19H,4-17H2,1-3H3
• InChIKey: YTBDGWUVCCAFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-oxazepan-4-yl)-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]morpholin-3-yl}ethan-1-one
• IUPAC传统名: 1-(1,4-oxazepan-4-yl)-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]morpholin-3-yl}ethanone
• 别名: 4-({4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-morpholinyl}acetyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.455907
• LogD (pH = 7.4): 1.3174186
• Log P: 2.134047
• 摩尔折射率: 109.651 cm^3
• 极化性: 42.939346 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5