N-methyl-N-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)thian-4-amine

• ChemBase编号: 409515
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(CN(C2CCSCC2)C)c(OCCN2CCOCC2)cccc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O2S/c1-20(18-6-14-24-15-7-18)16-17-4-2-3-5-19(17)23-13-10-21-8-11-22-12-9-21/h2-5,18H,6-16H2,1H3
• InChIKey: JGWXMDBVAUBFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)thian-4-amine
• IUPAC传统名: N-methyl-N-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)thian-4-amine
• 别名: N-methyl-N-[2-(2-morpholin-4-ylethoxy)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8183324
• LogD (pH = 7.4): 0.8447098
• Log P: 2.4097757
• 摩尔折射率: 102.6106 cm^3
• 极化性: 40.296146 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.75
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7