N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase编号: 438255
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(C1CCSCC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(C1CCSCC1)C
• InChI: InChI=1S/C19H30N2OS/c1-20(18-7-11-23-12-8-18)14-16-5-6-19(22-2)17(13-16)15-21-9-3-4-10-21/h5-6,13,18H,3-4,7-12,14-15H2,1-2H3
• InChIKey: XGEIKAMJIFHZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• 别名: N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2984178
• LogD (pH = 7.4): -0.20845392
• Log P: 2.9568257
• 摩尔折射率: 101.6007 cm^3
• 极化性: 39.61839 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.16
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6