4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 576012
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1ccc(CN2Cc3c(OCCC2)c(OC)ccc3)cc1)NC
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H24N2O4S/c1-20-26(22,23)17-9-7-15(8-10-17)13-21-11-4-12-25-19-16(14-21)5-3-6-18(19)24-2/h3,5-10,20H,4,11-14H2,1-2H3
• InChIKey: RUIYEMVHAREIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-N-methylbenzenesulfonamide
• 别名: 4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43311426
• LogD (pH = 7.4): 1.863709
• Log P: 2.0419147
• 摩尔折射率: 102.0907 cm^3
• 极化性: 40.23351 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.14
• LOG S: -2.76
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4