N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-amine

• ChemBase编号: 690575
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-7-8-16(18-13-20-15(2)25-18)12-19(14)26(23,24)22-10-5-6-17(9-11-22)21(3)4/h7-8,12-13,17H,5-6,9-11H2,1-4H3
• InChIKey: JOSOFCRHVTWIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-amine
• 别名: N,N-dimethyl-1-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7202196
• LogD (pH = 7.4): -0.64721155
• Log P: 1.7164015
• 摩尔折射率: 103.31 cm^3
• 极化性: 41.589695 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.14
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3