4-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 692610
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nco1)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1ocnc1C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-21(27-15-24-16)22(26)23-11-12-25-13-18-9-5-6-10-19(18)28-20(14-25)17-7-3-2-4-8-17/h2-10,15,20H,11-14H2,1H3,(H,23,26)
• InChIKey: HEWXLVBHIJYBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6340245
• LogD (pH = 7.4): 2.0627491
• Log P: 2.2389865
• 摩尔折射率: 106.6202 cm^3
• 极化性: 40.776077 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5