9-methoxy-7-(4-methylphenyl)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 451023
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N2O2/c1-16-5-7-17(8-6-16)18-12-19-14-24(15-20-4-3-9-23-20)10-11-26-22(19)21(13-18)25-2/h3-9,12-13,23H,10-11,14-15H2,1-2H3
• InChIKey: LRZQYSJIHDXASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 17.217258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7689574
• LogD (pH = 7.4): 4.156728
• Log P: 4.3127804
• 摩尔折射率: 104.9844 cm^3
• 极化性: 41.75312 Å^3
• 极化表面积: 37.49 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: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.57
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3