3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-(3-methylbutyl)propanamide

• ChemBase编号: 219591
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C
• InChI: InChI=1S/C24H35N3O5/c1-17(2)10-13-25-21(28)9-8-20-22(29)27(23(30)26-20)16-24(11-14-32-15-12-24)18-4-6-19(31-3)7-5-18/h4-7,17,20H,8-16H2,1-3H3,(H,25,28)(H,26,30)/t20-/m0/s1
• InChIKey: HEVMKMMAJCEZEJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-(3-methylbutyl)propanamide
• IUPAC传统名: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-(3-methylbutyl)propanamide

登记号

• PubChem SID: 164275501
• PubChem CID: 16409488

理论计算性质

• Acid pKa: 11.849128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7926402
• LogD (pH = 7.4): 1.7926258
• Log P: 1.792641
• 摩尔折射率: 120.618 cm^3
• 极化性: 47.04392 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds