N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 737116
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(ncc(s1)CN(C1c2c(CCC1)cccc2)C)N1CCOCC1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H25N3OS/c1-21(18-8-4-6-15-5-2-3-7-17(15)18)14-16-13-20-19(24-16)22-9-11-23-12-10-22/h2-3,5,7,13,18H,4,6,8-12,14H2,1H3
• InChIKey: FBYCFCSZNQVMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1293516
• LogD (pH = 7.4): 2.8829377
• Log P: 3.9929342
• 摩尔折射率: 99.364 cm^3
• 极化性: 37.921597 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.7
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4