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

• ChemBase编号: 646264
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C26H25ClN2O3/c1-30-24-8-7-20(27)14-22(24)18-11-19-15-29(9-10-32-26(19)25(13-18)31-2)16-21-12-17-5-3-4-6-23(17)28-21/h3-8,11-14,28H,9-10,15-16H2,1-2H3
• InChIKey: BREPNMVFNWHETI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6527944
• LogD (pH = 7.4): 5.085995
• Log P: 5.2646103
• 摩尔折射率: 127.5389 cm^3
• 极化性: 51.83959 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.54
• LOG S: -6.14
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 3