10-methoxy-5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 861053
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)18-20-13(3)17(25-18)19(22)21-9-6-10-24-16-14(11-21)7-5-8-15(16)23-4/h5,7-8,12H,6,9-11H2,1-4H3
• InChIKey: OQMIAWWIAXDCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8579383
• LogD (pH = 7.4): 2.8579922
• Log P: 2.857993
• 摩尔折射率: 98.5913 cm^3
• 极化性: 37.603188 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3