N-methyl-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(quinoxalin-6-ylmethyl)propanamide

• ChemBase编号: 528905
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)N(Cc1cc2nccnc2cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C28H28N4O2/c1-31(18-21-11-12-24-25(17-21)30-15-14-29-24)28(33)13-16-32-19-23-9-5-6-10-26(23)34-27(20-32)22-7-3-2-4-8-22/h2-12,14-15,17,27H,13,16,18-20H2,1H3
• InChIKey: CXNODHDRGKRMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(quinoxalin-6-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinoxalin-6-ylmethyl)propanamide
• 别名: N-methyl-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(6-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7871971
• LogD (pH = 7.4): 2.5070863
• Log P: 3.7753978
• 摩尔折射率: 131.7823 cm^3
• 极化性: 52.69134 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6