(2S)-2-amino-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

• ChemBase编号: 683928
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1c(noc1CCC)CN(C(=O)[C@H](Cc1ncsc1)N)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)[C@H](Cc1cscn1)N)CC
• InChI: InChI=1S/C14H21N5O2S/c1-3-5-13-17-12(18-21-13)7-19(4-2)14(20)11(15)6-10-8-22-9-16-10/h8-9,11H,3-7,15H2,1-2H3/t11-/m0/s1
• InChIKey: RMOQXCUTUOGWGY-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1836416
• LogD (pH = 7.4): 0.5158614
• Log P: 1.0313361
• 摩尔折射率: 84.5191 cm^3
• 极化性: 32.11587 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.9
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8