[1-(2,6-dimethylphenoxy)propan-2-yl]({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amine

• ChemBase编号: 479974
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: c1(cc(sc1)CNC(COc1c(cccc1C)C)C)CN1CCCC1
• Canonical SMILES: CC(COc1c(C)cccc1C)NCc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H30N2OS/c1-16-7-6-8-17(2)21(16)24-14-18(3)22-12-20-11-19(15-25-20)13-23-9-4-5-10-23/h6-8,11,15,18,22H,4-5,9-10,12-14H2,1-3H3
• InChIKey: GVUNYNPQVDQJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylphenoxy)propan-2-yl]({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amine
• IUPAC传统名: [1-(2,6-dimethylphenoxy)propan-2-yl]({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amine
• 别名: 1-(2,6-dimethylphenoxy)-N-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80225766
• LogD (pH = 7.4): 2.420275
• Log P: 4.8791375
• 摩尔折射率: 107.333 cm^3
• 极化性: 41.688293 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.99
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 8