2-(naphthalen-1-ylmethyl)-4-(thian-4-yl)morpholine

• ChemBase编号: 534522
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: N1(CC(Cc2c3c(ccc2)cccc3)OCC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H25NOS/c1-2-7-20-16(4-1)5-3-6-17(20)14-19-15-21(10-11-22-19)18-8-12-23-13-9-18/h1-7,18-19H,8-15H2
• InChIKey: RYCHNRPLIGGQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-ylmethyl)-4-(thian-4-yl)morpholine
• IUPAC传统名: 2-(naphthalen-1-ylmethyl)-4-(thian-4-yl)morpholine
• 别名: 2-(1-naphthylmethyl)-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): 1.1967947
• LogD (pH = 7.4): 2.9699311
• Log P: 3.8867073
• 摩尔折射率: 99.0037 cm^3
• 极化性: 40.074585 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.16
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3