4-(1H-indol-2-ylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 336673
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N3O3/c1-29-23-14-18(22-8-5-9-24(27-22)30-2)12-19-15-28(10-11-31-25(19)23)16-20-13-17-6-3-4-7-21(17)26-20/h3-9,12-14,26H,10-11,15-16H2,1-2H3
• InChIKey: BISZPSWUJXDAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.660413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8514886
• LogD (pH = 7.4): 4.2582564
• Log P: 4.423201
• 摩尔折射率: 120.5187 cm^3
• 极化性: 49.113937 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3