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

• ChemBase编号: 488397
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c1-28-24(27)19-12-7-11-18(14-19)23(26)25-15-20-10-5-6-13-21(20)29-22(16-25)17-8-3-2-4-9-17/h2-14,22H,15-16H2,1H3
• InChIKey: DQAZSZJKCRGNGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.454232
• LogD (pH = 7.4): 4.454232
• Log P: 4.454232
• 摩尔折射率: 110.3447 cm^3
• 极化性: 42.228672 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.74
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3