N-{4-oxo-4-[(propan-2-yl)[(propan-2-yl)carbamoyl]amino]butyl}-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 217601
• 分子式: C28H39N3O6
• 平均质量: 513.62576
• 单一同位素质量: 513.28388598
• SMILES: C(=O)(N(C(=O)CCCNC(=O)Cc1c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)C(C)C)NC(C)C
• Canonical SMILES: CC(NC(=O)N(C(=O)CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C(C)C)C
• InChI: InChI=1S/C28H39N3O6/c1-16(2)30-27(35)31(17(3)4)25(33)9-8-12-29-24(32)14-21-18(5)20-13-19-10-11-28(6,7)37-22(19)15-23(20)36-26(21)34/h13,15-17H,8-12,14H2,1-7H3,(H,29,32)(H,30,35)
• InChIKey: BSLKMRGZHQBGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-oxo-4-[(propan-2-yl)[(propan-2-yl)carbamoyl]amino]butyl}-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-{4-[isopropyl(isopropylcarbamoyl)amino]-4-oxobutyl}-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164273511
• PubChem CID: 16407600

理论计算性质

• Acid pKa: 14.5836525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.889198
• LogD (pH = 7.4): 2.889198
• Log P: 2.889198
• 摩尔折射率: 140.3358 cm^3
• 极化性: 54.21717 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds