N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 334496
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2noc(c2)C(C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H29N3O4/c1-17(2)23-14-20(27-32-23)25(29)26-12-13-28-15-18-8-4-6-10-21(18)31-24(16-28)19-9-5-7-11-22(19)30-3/h4-11,14,17,24H,12-13,15-16H2,1-3H3,(H,26,29)
• InChIKey: DCOLTAXVSPBQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5021608
• LogD (pH = 7.4): 3.8037205
• Log P: 3.9255047
• 摩尔折射率: 123.1203 cm^3
• 极化性: 46.98251 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.62
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5