N-({4-hydroxy-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 555124
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NCC1(CCN(Cc2cc(no2)c2ccccc2)CCC1)O)C
• Canonical SMILES: OC1(CCCN(CC1)Cc1onc(c1)c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(23,24)19-14-18(22)8-5-10-21(11-9-18)13-16-12-17(20-25-16)15-6-3-2-4-7-15/h2-4,6-7,12,19,22H,5,8-11,13-14H2,1H3
• InChIKey: VZXOGLMDPYSUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-({4-hydroxy-1-[(3-phenyl-5-isoxazolyl)methyl]-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.12452228
• Log P: 0.5083574
• 摩尔折射率: 99.9375 cm^3
• 极化性: 40.566082 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.962359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8758508

Provided by Chembridge

• Log P: -0.22
• LOG S: -2.08
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2