1-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropan-1-amine

• ChemBase编号: 720094
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1c(csc1CN(C1(CC1)COC)C)c1ccccc1
• Canonical SMILES: COCC1(CC1)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H20N2OS/c1-18(16(8-9-16)12-19-2)10-15-17-14(11-20-15)13-6-4-3-5-7-13/h3-7,11H,8-10,12H2,1-2H3
• InChIKey: IDMSKHZEYTVLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropan-1-amine
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropan-1-amine
• 别名: 1-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2873819
• LogD (pH = 7.4): 2.7961853
• Log P: 3.0220354
• 摩尔折射率: 82.0446 cm^3
• 极化性: 33.447308 Å^3
• 极化表面积: 25.36 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: 3.03
• LOG S: -2.88
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6