methyl 4-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzoate

• ChemBase编号: 590587
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H21NO5/c1-13-11-21(12-16-8-9-17(24-2)10-18(16)26-13)19(22)14-4-6-15(7-5-14)20(23)25-3/h4-10,13H,11-12H2,1-3H3
• InChIKey: UTZIQERXDFMPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzoate
• IUPAC传统名: methyl 4-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzoate
• 别名: methyl 4-[(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9288957
• LogD (pH = 7.4): 2.928896
• Log P: 2.928896
• 摩尔折射率: 96.9439 cm^3
• 极化性: 37.020687 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.25
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 2