({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 620704
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: s1c(ccc1CN(Cc1cc(CN(C)C)ccc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C21H30N2OS/c1-22(2)14-17-7-6-8-18(13-17)15-23(3)16-19-10-11-21(25-19)20-9-4-5-12-24-20/h6-8,10-11,13,20H,4-5,9,12,14-16H2,1-3H3
• InChIKey: UPAIEFLYOSNOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-{3-[(dimethylamino)methyl]phenyl}-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3578041
• LogD (pH = 7.4): 2.0395048
• Log P: 4.411743
• 摩尔折射率: 107.8093 cm^3
• 极化性: 41.854034 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.06
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7