2-(2-phenylethyl)-4-(thian-4-yl)morpholine

• ChemBase编号: 488393
• 分子式: C17H25NOS
• 平均质量: 291.4515
• 单一同位素质量: 291.16568543
• SMILES: N1(CC(OCC1)CCc1ccccc1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H25NOS/c1-2-4-15(5-3-1)6-7-17-14-18(10-11-19-17)16-8-12-20-13-9-16/h1-5,16-17H,6-14H2
• InChIKey: NJNGOOZMKJJSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-4-(thian-4-yl)morpholine
• IUPAC传统名: 2-(2-phenylethyl)-4-(thian-4-yl)morpholine
• 别名: 2-(2-phenylethyl)-4-(tetrahydro-2H-thiopyran-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.60312545
• LogD (pH = 7.4): 2.3734393
• Log P: 3.3417993
• 摩尔折射率: 87.1545 cm^3
• 极化性: 34.35149 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.48
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4