4-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylbenzamide

• ChemBase编号: 508318
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1ccc(Oc2cc(c(CN3CCCC3)cc2)OC)cc1)N(C)C
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-22(2)21(24)16-6-9-18(10-7-16)26-19-11-8-17(20(14-19)25-3)15-23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3
• InChIKey: LXVJQLYQFWDLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylbenzamide
• 别名: 4-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22694091
• LogD (pH = 7.4): 1.9976004
• Log P: 2.9610484
• 摩尔折射率: 103.7175 cm^3
• 极化性: 39.687153 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6