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

• ChemBase编号: 446619
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1cccc(n1)OC
• InChI: InChI=1S/C21H23N3O3/c1-25-19-12-15(18-6-3-7-20(23-18)26-2)11-16-13-24(9-10-27-21(16)19)14-17-5-4-8-22-17/h3-8,11-12,22H,9-10,13-14H2,1-2H3
• InChIKey: TXZZWSSTBYDCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.036649
• LogD (pH = 7.4): 3.296169
• Log P: 3.404323
• 摩尔折射率: 104.191 cm^3
• 极化性: 41.564457 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: 3.13
• LOG S: -3.86
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3