N,N-dimethyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]benzamide

• ChemBase编号: 510795
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1ccc(Oc2cc(CN3CCCC3)cc(c2)C)cc1)N(C)C
• Canonical SMILES: Cc1cc(Oc2ccc(cc2)C(=O)N(C)C)cc(c1)CN1CCCC1
• InChI: InChI=1S/C21H26N2O2/c1-16-12-17(15-23-10-4-5-11-23)14-20(13-16)25-19-8-6-18(7-9-19)21(24)22(2)3/h6-9,12-14H,4-5,10-11,15H2,1-3H3
• InChIKey: UHGVNIVDEGFMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
• IUPAC传统名: N,N-dimethyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
• 别名: N,N-dimethyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49213699
• LogD (pH = 7.4): 2.134693
• Log P: 3.632141
• 摩尔折射率: 102.2955 cm^3
• 极化性: 38.944443 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5