4-[3-(2-ethylpiperidine-1-carbonyl)benzenesulfonyl]-1,4-oxazepane

• ChemBase编号: 634341
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)N2C(CC)CCCC2)ccc1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)N1CCOCCC1
• InChI: InChI=1S/C19H28N2O4S/c1-2-17-8-3-4-11-21(17)19(22)16-7-5-9-18(15-16)26(23,24)20-10-6-13-25-14-12-20/h5,7,9,15,17H,2-4,6,8,10-14H2,1H3
• InChIKey: GFDIAIZVEXNBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylpiperidine-1-carbonyl)benzenesulfonyl]-1,4-oxazepane
• IUPAC传统名: 4-[3-(2-ethylpiperidine-1-carbonyl)benzenesulfonyl]-1,4-oxazepane
• 别名: 4-({3-[(2-ethylpiperidin-1-yl)carbonyl]phenyl}sulfonyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9555439
• LogD (pH = 7.4): 1.955544
• Log P: 1.955544
• 摩尔折射率: 101.9058 cm^3
• 极化性: 39.795193 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3