5-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 427230
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-18-10-15(25(3,21)22)17(19-12)20-8-5-9-24-16-13(11-20)6-4-7-14(16)23-2/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: JUFSGZNERANECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 19.544312
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4731147
• LogD (pH = 7.4): 1.4733307
• Log P: 1.4733335
• 摩尔折射率: 96.5278 cm^3
• 极化性: 36.896545 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -4.4
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 3