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

• ChemBase编号: 423400
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N2O5/c1-26-19(25)20(4-5-20)18(24)22-7-8-27-17-15(12-22)9-14(10-16(17)23)13-3-2-6-21-11-13/h2-3,6,9-11,23H,4-5,7-8,12H2,1H3
• InChIKey: YYFSYPDEFSWVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5523207
• LogD (pH = 7.4): 1.6082063
• Log P: 1.6117254
• 摩尔折射率: 96.7128 cm^3
• 极化性: 38.75098 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.42
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4