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

• ChemBase编号: 468273
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NCc1cc2c(nccc2)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)cccn2)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H27N3O2/c32-28(30-18-21-12-13-25-23(17-21)10-6-15-29-25)14-16-31-19-24-9-4-5-11-26(24)33-27(20-31)22-7-2-1-3-8-22/h1-13,15,17,27H,14,16,18-20H2,(H,30,32)
• InChIKey: WSHIPGKJAMJRBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.399558
• LogD (pH = 7.4): 3.1638284
• Log P: 4.383544
• 摩尔折射率: 129.4145 cm^3
• 极化性: 51.762253 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6