N-(1,4-dioxan-2-ylmethyl)-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 639755
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(NCC1OCCOC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1COCCO1
• InChI: InChI=1S/C18H24N2O5S/c1-14-5-7-20(8-6-14)18(21)15-3-2-4-17(11-15)26(22,23)19-12-16-13-24-9-10-25-16/h2-5,11,16,19H,6-10,12-13H2,1H3
• InChIKey: LEWYJIFODILGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.87284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.782933
• LogD (pH = 7.4): 0.78165656
• Log P: 0.7829494
• 摩尔折射率: 99.1592 cm^3
• 极化性: 38.43896 Å^3
• 极化表面积: 84.94 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: 0.66
• LOG S: -2.54
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4