3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 447685
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)ccc1)NCC1(COC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1(C)COC1
• InChI: InChI=1S/C18H27N3O4S/c1-18(13-25-14-18)12-19-26(23,24)16-6-3-5-15(11-16)17(22)21-8-4-7-20(2)9-10-21/h3,5-6,11,19H,4,7-10,12-14H2,1-2H3
• InChIKey: DMOXKLTYRFENCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
• 别名: 3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.882491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.991111
• LogD (pH = 7.4): -0.27556846
• Log P: 0.23048969
• 摩尔折射率: 101.0815 cm^3
• 极化性: 39.490364 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4