methyl 7-oxo-9-(3-phenylpropoxy)-3-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 763876
• 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(C(=O)C(n1ncnc1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C25H29N5O5/c1-18(30-17-26-16-27-30)24(32)28-11-10-20-23(25(33)34-2)21(15-22(31)29(20)13-12-28)35-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,15-18H,6,9-14H2,1-2H3
• InChIKey: OOGBTQXOMPFTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[2-(1,2,4-triazol-1-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1900624
• LogD (pH = 7.4): 1.1902516
• Log P: 1.190254
• 摩尔折射率: 142.6499 cm^3
• 极化性: 49.070297 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 8