3-(2H-1,3-benzodioxol-4-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: 852415
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H29N5O5/c1-33-21-15-22(31)30-14-13-28(16-18-5-2-6-20-24(18)35-17-34-20)12-7-19(30)23(21)25(32)26-8-3-10-29-11-4-9-27-29/h2,4-6,9,11,15H,3,7-8,10,12-14,16-17H2,1H3,(H,26,32)
• InChIKey: LSAYPBZRZWVWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-4-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-(2H-1,3-benzodioxol-4-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-(1,3-benzodioxol-4-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: 14.921561
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1198525
• LogD (pH = 7.4): 0.099089555
• Log P: 0.19573045
• 摩尔折射率: 142.5269 cm^3
• 极化性: 49.552628 Å^3
• 极化表面积: 98.16 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: 8
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.82
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7