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

• ChemBase编号: 479530
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cscc1)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C22H27N5O3S/c1-30-19-13-20(28)27-11-10-25(14-17-4-12-31-15-17)8-3-18(27)21(19)22(29)24-5-2-7-26-9-6-23-16-26/h4,6,9,12-13,15-16H,2-3,5,7-8,10-11,14H2,1H3,(H,24,29)
• InChIKey: NVIYGNGZTDCXNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1466255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.271653
• LogD (pH = 7.4): -0.27905583
• Log P: 0.030284911
• 摩尔折射率: 122.8139 cm^3
• 极化性: 45.73827 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.91
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7