1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 515757
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H19N3O4/c20-17(24)19(3-4-19)18(25)22-6-7-26-16-14(11-22)8-13(9-15(16)23)12-2-1-5-21-10-12/h1-2,5,8-10,23H,3-4,6-7,11H2,(H2,20,24)
• InChIKey: JNMDRZAEZPOTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-[(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.601311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5994841
• LogD (pH = 7.4): 0.65536964
• Log P: 0.6588888
• 摩尔折射率: 93.7659 cm^3
• 极化性: 37.34942 Å^3
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.42
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 3