7-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-benzofuran-2-carboxamide hydrochloride

• ChemBase编号: 225694
• 分子式: C26H25ClN4O4
• 平均质量: 492.9541
• 单一同位素质量: 492.15643298
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5oc6c(c5)cccc6OC)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1cccc2c1oc(c2)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H24N4O4.ClH/c1-33-21-6-2-4-17-11-22(34-25(17)21)26(32)28-19-8-9-23(27-12-19)29-13-16-10-18(15-29)20-5-3-7-24(31)30(20)14-16;/h2-9,11-12,16,18H,10,13-15H2,1H3,(H,28,32);1H
• InChIKey: SMBMKDFUXARRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-benzofuran-2-carboxamide hydrochloride
• IUPAC传统名: 7-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-benzofuran-2-carboxamide hydrochloride

登记号

• PubChem SID: 164281604
• PubChem CID: 71753471

理论计算性质

• Acid pKa: 10.317787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0970354
• LogD (pH = 7.4): 2.3642972
• Log P: 2.3844378
• 摩尔折射率: 131.5934 cm^3
• 极化性: 48.88658 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds