1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]-1,4-diazepan-5-one

• ChemBase编号: 463927
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CCC(=O)NCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C18H23N3O4S/c1-14-5-9-20(10-6-14)18(23)15-3-2-4-16(13-15)26(24,25)21-11-7-17(22)19-8-12-21/h2-5,13H,6-12H2,1H3,(H,19,22)
• InChIKey: VIAMCLNIAHGSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]-1,4-diazepan-5-one
• 别名: 1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.291993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1725388
• LogD (pH = 7.4): 0.17253841
• Log P: 0.1725389
• 摩尔折射率: 99.8016 cm^3
• 极化性: 38.25427 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -0.17
• LOG S: -3.12
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2