methyl 4-[5-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 526311
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-15-19(14-24-11-12-27-20-6-4-3-5-18(20)13-24)23-21(28-15)16-7-9-17(10-8-16)22(25)26-2/h3-10H,11-14H2,1-2H3
• InChIKey: GULCEPHPGOSUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-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): 2.3723075
• LogD (pH = 7.4): 3.4882271
• Log P: 3.5610912
• 摩尔折射率: 116.1713 cm^3
• 极化性: 41.19642 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: 3.73
• LOG S: -3.88
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4