2-(naphthalen-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine

• ChemBase编号: 667685
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: n1c(scc1)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: C1CN(CC(O1)Cc1cccc2c1cccc2)Cc1nccs1
• InChI: InChI=1S/C19H20N2OS/c1-2-7-18-15(4-1)5-3-6-16(18)12-17-13-21(9-10-22-17)14-19-20-8-11-23-19/h1-8,11,17H,9-10,12-14H2
• InChIKey: XDOOJUHKOVKTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine
• IUPAC传统名: 2-(naphthalen-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine
• 别名: 2-(1-naphthylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9289386
• LogD (pH = 7.4): 3.4762485
• Log P: 3.4904795
• 摩尔折射率: 93.6986 cm^3
• 极化性: 37.684925 Å^3
• 极化表面积: 25.36 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: 3.49
• LOG S: -3.23
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4