9-methoxy-4-(4-methylbenzenesulfonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 570034
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1ccc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)C)c1cccnc1
• InChI: InChI=1S/C22H22N2O4S/c1-16-5-7-20(8-6-16)29(25,26)24-10-11-28-22-19(15-24)12-18(13-21(22)27-2)17-4-3-9-23-14-17/h3-9,12-14H,10-11,15H2,1-2H3
• InChIKey: INMKSBIURSAVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(4-methylbenzenesulfonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(4-methylbenzenesulfonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(4-methylphenyl)sulfonyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1478696
• LogD (pH = 7.4): 3.2063954
• Log P: 3.2072086
• 摩尔折射率: 111.5998 cm^3
• 极化性: 44.988983 Å^3
• 极化表面积: 68.73 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: 4.13
• LOG S: -3.03
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2