N,N-dimethyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 773041
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2Oc3c(N(C2)C)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N4O4S/c1-17(2)25(22,23)20-10-8-19(9-11-20)16(21)15-12-18(3)13-6-4-5-7-14(13)24-15/h4-7,15H,8-12H2,1-3H3
• InChIKey: QTMGWFQQIPWFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.482632
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35722294
• LogD (pH = 7.4): -0.3572072
• Log P: -0.35720697
• 摩尔折射率: 94.9167 cm^3
• 极化性: 37.215813 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.24
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1