1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 758878
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: N1(C(=O)Cc2nc(sc2)C)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-18-14(11-23-12)9-16(20)19-7-4-8-22-17-13(10-19)5-3-6-15(17)21-2/h3,5-6,11H,4,7-10H2,1-2H3
• InChIKey: FPCKWZYJGXGRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 10-methoxy-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.7153195
• LogD (pH = 7.4): 1.7166598
• Log P: 1.7166768
• 摩尔折射率: 88.6937 cm^3
• 极化性: 34.20561 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: 2.11
• LOG S: -3.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3