3-(1-benzofuran-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 362624
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C26H29N5O4/c1-34-23-17-24(32)31-15-14-29(18-20-16-19-6-2-3-7-22(19)35-20)13-8-21(31)25(23)26(33)27-9-4-11-30-12-5-10-28-30/h2-3,5-7,10,12,16-17H,4,8-9,11,13-15,18H2,1H3,(H,27,33)
• InChIKey: IRSIIZPXGWUCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzofuran-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1-benzofuran-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(pyrazol-1-yl)propyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1-benzofuran-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.067305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3687235
• LogD (pH = 7.4): 0.2805686
• Log P: 0.6516215
• 摩尔折射率: 145.4786 cm^3
• 极化性: 51.42491 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.65
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 7