5-(methanesulfonylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 496699
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(Cc1cnc(NCC2Cc3c(OCC2)cccc3)cc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O3S/c1-24(21,22)13-15-6-7-18(20-12-15)19-11-14-8-9-23-17-5-3-2-4-16(17)10-14/h2-7,12,14H,8-11,13H2,1H3,(H,19,20)
• InChIKey: XWGXOTITSSEKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methanesulfonylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(methanesulfonylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[(methylsulfonyl)methyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.50514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84472954
• LogD (pH = 7.4): 1.5857786
• Log P: 1.6167254
• 摩尔折射率: 96.5848 cm^3
• 极化性: 37.098793 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5