(3S)-3-ethyl-4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine

• ChemBase编号: 508561
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1cnn(c1)Cc1c(ccc(CN2[C@H](COCC2)CC)c1)OC
• Canonical SMILES: CC[C@H]1COCCN1Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C17H24N4O2/c1-3-16-11-23-7-6-20(16)9-14-4-5-17(22-2)15(8-14)10-21-13-18-12-19-21/h4-5,8,12-13,16H,3,6-7,9-11H2,1-2H3/t16-/m0/s1
• InChIKey: SBRAUUFXTHSDSO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine
• IUPAC传统名: (3S)-3-ethyl-4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine
• 别名: (3S)-3-ethyl-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.376319
• LogD (pH = 7.4): 1.77996
• Log P: 1.9433818
• 摩尔折射率: 101.7713 cm^3
• 极化性: 34.503872 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.36
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6