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

• ChemBase编号: 449619
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C26H26N2O2/c1-18-7-9-19(10-8-18)21-13-22-16-28(11-12-30-26(22)25(15-21)29-2)17-23-14-20-5-3-4-6-24(20)27-23/h3-10,13-15,27H,11-12,16-17H2,1-2H3
• InChIKey: KDPWNHLCGDYVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5965066
• LogD (pH = 7.4): 5.105599
• Log P: 5.331658
• 摩尔折射率: 121.3121 cm^3
• 极化性: 49.34119 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.82
• LOG S: -5.9
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3