1-benzyl-6-(cyclopropylmethoxy)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 314303
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2ccccc2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCC1CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-19-25(26(28-34-19)22-10-6-3-7-11-22)27(32)30-16-23(33-18-21-12-13-21)15-29(24(31)17-30)14-20-8-4-2-5-9-20/h2-11,21,23H,12-18H2,1H3
• InChIKey: PPWQVNOFNSYACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(cyclopropylmethoxy)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(cyclopropylmethoxy)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388517
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3331294
• LogD (pH = 7.4): 3.3331304
• Log P: 3.3331306
• 摩尔折射率: 129.2852 cm^3
• 极化性: 50.31655 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.85
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7