(3S)-3-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]morpholine

• ChemBase编号: 781596
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: c1(sc(nc1CC)C)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1sc(nc1CC)C
• InChI: InChI=1S/C13H22N2OS/c1-4-11-9-16-7-6-15(11)8-13-12(5-2)14-10(3)17-13/h11H,4-9H2,1-3H3/t11-/m0/s1
• InChIKey: PHCNCAMAXMETDM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]morpholine
• 别名: (3S)-3-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6141682
• LogD (pH = 7.4): 2.1415837
• Log P: 2.3814425
• 摩尔折射率: 71.2696 cm^3
• 极化性: 27.841955 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: 2.07
• LOG S: -1.82
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4