2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 403108
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c1(N2Cc3c(c(cc(c3)c3nnc(cc3)OC)OC)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncccc1C(=O)N)c1ccc(nn1)OC
• InChI: InChI=1S/C21H21N5O4/c1-28-17-11-13(16-5-6-18(29-2)25-24-16)10-14-12-26(8-9-30-19(14)17)21-15(20(22)27)4-3-7-23-21/h3-7,10-11H,8-9,12H2,1-2H3,(H2,22,27)
• InChIKey: DFWLCDVZQNTUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• 别名: 2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.732835
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.688352
• LogD (pH = 7.4): 1.8168079
• Log P: 1.8187402
• 摩尔折射率: 112.5389 cm^3
• 极化性: 42.684113 Å^3
• 极化表面积: 112.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.67
• 极化表面积: 112.69 Å^2
• 可自由旋转的化学键: 5