methyl 4-{4-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

• ChemBase编号: 729604
• 分子式: C22H21ClN2O4
• 平均质量: 412.86614
• 单一同位素质量: 412.11898484
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C22H21ClN2O4/c1-14-19(13-25-9-10-28-20-8-7-18(23)11-17(20)12-25)24-21(29-14)15-3-5-16(6-4-15)22(26)27-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: BFEMTECKVGQCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-{4-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6374998
• LogD (pH = 7.4): 4.152358
• Log P: 4.165136
• 摩尔折射率: 120.9761 cm^3
• 极化性: 43.06658 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.54
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4