4-(2-{[5-(methanesulfonylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

• ChemBase编号: 794476
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(Cc1cnc(OC(CN2CCOCC2)CCC=C)cc1)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CS(=O)(=O)C)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O4S/c1-3-4-5-16(13-19-8-10-22-11-9-19)23-17-7-6-15(12-18-17)14-24(2,20)21/h3,6-7,12,16H,1,4-5,8-11,13-14H2,2H3
• InChIKey: YOCLOYSITOFBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[5-(methanesulfonylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• IUPAC传统名: 4-(2-{[5-(methanesulfonylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• 别名: 4-[2-({5-[(methylsulfonyl)methyl]pyridin-2-yl}oxy)hex-5-en-1-yl]morpholine

理论计算性质

JChem

• Acid pKa: 17.909142
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8354838
• LogD (pH = 7.4): 1.1141832
• Log P: 1.1191952
• 摩尔折射率: 94.9649 cm^3
• 极化性: 37.641773 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.39
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9