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

• ChemBase编号: 597549
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CCN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-16-7-11-22(12-8-16)26(24,25)18-6-3-5-17(15-18)19(23)21-10-4-9-20(2)13-14-21/h3,5-7,15H,4,8-14H2,1-2H3
• InChIKey: AEWAKYRXBPLWLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.101322
• LogD (pH = 7.4): 0.61520445
• Log P: 1.1194136
• 摩尔折射率: 105.1832 cm^3
• 极化性: 40.366035 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4