({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase编号: 358970
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-15(2)14-22-17-7-5-6-16(12-17)13-18-8-11-23(20,21)19-9-3-4-10-19/h5-7,12,18H,1,3-4,8-11,13-14H2,2H3
• InChIKey: QBDGLMVKGAPACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(pyrrolidin-1-ylsulfonyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8867993
• LogD (pH = 7.4): 0.8465572
• Log P: 1.6470988
• 摩尔折射率: 92.77 cm^3
• 极化性: 37.12321 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8