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

• ChemBase编号: 672053
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N2O3/c1-29-23-8-5-7-18(14-23)20-12-21-16-28(10-11-31-26(21)25(15-20)30-2)17-22-13-19-6-3-4-9-24(19)27-22/h3-9,12-15,27H,10-11,16-17H2,1-2H3
• InChIKey: BSIURSOFWNFLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(3-methoxyphenyl)-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): 2.9513915
• LogD (pH = 7.4): 4.445227
• Log P: 4.6605654
• 摩尔折射率: 122.7341 cm^3
• 极化性: 50.041958 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: 5.25
• LOG S: -5.2
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 3