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

• ChemBase编号: 447194
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)CC)CC2)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H28N4O4S/c1-4-16-5-6-17(31-16)14-26-9-7-18-22(19(30-3)13-21(28)27(18)11-10-26)23(29)25(2)15-20-24-8-12-32-20/h5-6,8,12-13H,4,7,9-11,14-15H2,1-3H3
• InChIKey: PPGRSAYGGNDCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87236553
• LogD (pH = 7.4): 0.564756
• Log P: 0.74539506
• 摩尔折射率: 125.0115 cm^3
• 极化性: 46.698063 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.59
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5