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

• ChemBase编号: 515108
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]ccc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H23ClN2O3/c1-26-20-6-5-17(23)12-19(20)15-10-16-13-25(14-18-4-3-7-24-18)8-9-28-22(16)21(11-15)27-2/h3-7,10-12,24H,8-9,13-14H2,1-2H3
• InChIKey: NUYAYXGELXNHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8325205
• LogD (pH = 7.4): 4.1265244
• Log P: 4.2457323
• 摩尔折射率: 111.2112 cm^3
• 极化性: 44.305145 Å^3
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.82
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 3