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

• ChemBase编号: 526393
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H20ClNO4/c1-3-17-12-22(11-15-7-8-16(21)10-18(15)26-17)19(23)13-5-4-6-14(9-13)20(24)25-2/h4-10,17H,3,11-12H2,1-2H3
• InChIKey: FYWQTCZEWSZOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzoate
• IUPAC传统名: methyl 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzoate
• 别名: methyl 3-[(8-chloro-2-ethyl-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): 4.2131343
• LogD (pH = 7.4): 4.2131343
• Log P: 4.2131343
• 摩尔折射率: 99.8095 cm^3
• 极化性: 38.220078 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: 4.81
• LOG S: -5.14
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 2