2-methyl-4-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}-1,4-oxazepane

• ChemBase编号: 740632
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CC(OCCC2)C)ccc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-7-10-21(11-8-15)26(23,24)18-6-3-5-17(13-18)19(22)20-9-4-12-25-16(2)14-20/h3,5-7,13,16H,4,8-12,14H2,1-2H3
• InChIKey: QGRCNLJKMHKJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}-1,4-oxazepane
• IUPAC传统名: 2-methyl-4-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoyl]-1,4-oxazepane
• 别名: 2-methyl-4-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzoyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4703685
• LogD (pH = 7.4): 1.4703686
• Log P: 1.4703686
• 摩尔折射率: 102.6264 cm^3
• 极化性: 39.549458 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.44
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2