N-[(2S)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 429837
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCCOc2c(C1)cccc2OC)NC(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(21)19-15(8-11-25-3)18(22)20-9-5-10-24-17-14(12-20)6-4-7-16(17)23-2/h4,6-7,15H,5,8-12H2,1-3H3,(H,19,21)/t15-/m0/s1
• InChIKey: UFTALWGQDUJIFN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-3-(methylthio)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.603742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8295385
• LogD (pH = 7.4): 0.82953614
• Log P: 0.8295386
• 摩尔折射率: 99.0808 cm^3
• 极化性: 38.548412 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6