methyl[(4-methyl-1,3-thiazol-2-yl)methyl]({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 782236
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(scc1C)CN(Cc1cc(OCCN2CCOCC2)ccc1)C
• Canonical SMILES: CN(Cc1scc(n1)C)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C19H27N3O2S/c1-16-15-25-19(20-16)14-21(2)13-17-4-3-5-18(12-17)24-11-8-22-6-9-23-10-7-22/h3-5,12,15H,6-11,13-14H2,1-2H3
• InChIKey: KDVAZLGLDAVBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,3-thiazol-2-yl)methyl]({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: methyl[(4-methyl-1,3-thiazol-2-yl)methyl]({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• 别名: N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-N-[3-(2-morpholin-4-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43842992
• LogD (pH = 7.4): 1.9565173
• Log P: 2.144918
• 摩尔折射率: 101.897 cm^3
• 极化性: 39.716343 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8