9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 712983
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)CCC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(C)C)c1cccc(n1)OC
• InChI: InChI=1S/C21H28N2O3/c1-15(2)8-9-23-10-11-26-21-17(14-23)12-16(13-19(21)24-3)18-6-5-7-20(22-18)25-4/h5-7,12-13,15H,8-11,14H2,1-4H3
• InChIKey: XGQOIPHWUMYIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylbutyl)-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): 1.5844499
• LogD (pH = 7.4): 3.3570607
• Log P: 4.2908826
• 摩尔折射率: 103.3643 cm^3
• 极化性: 41.641174 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.27
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6