5-[(4-methanesulfonylphenyl)methyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 715763
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S(=O)(=O)(c1ccc(CN2Cc3c(OCCC2)c(OC)ccc3)cc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H23NO4S/c1-23-18-6-3-5-16-14-20(11-4-12-24-19(16)18)13-15-7-9-17(10-8-15)25(2,21)22/h3,5-10H,4,11-14H2,1-2H3
• InChIKey: BEDJEIXTROFKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6357458
• LogD (pH = 7.4): 2.0437934
• Log P: 2.0525165
• 摩尔折射率: 99.0397 cm^3
• 极化性: 39.092976 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.25
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4