4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 214965
• 分子式: C32H30N4O5
• 平均质量: 550.6044
• 单一同位素质量: 550.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C32H30N4O5/c1-40-22-7-4-6-20(16-22)29-28-25(24-9-2-3-10-26(24)34-28)17-27-31(38)35(32(39)36(27)29)21-13-11-19(12-14-21)30(37)33-18-23-8-5-15-41-23/h2-4,6-7,9-14,16,23,27,29,34H,5,8,15,17-18H2,1H3,(H,33,37)/t23?,27-,29?/m0/s1
• InChIKey: LUPIJGJTRGHNFU-KXLLNGJYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164270875
• PubChem CID: 16405624

理论计算性质

• Acid pKa: 12.915521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7696452
• LogD (pH = 7.4): 3.769644
• Log P: 3.7696455
• 摩尔折射率: 152.2244 cm^3
• 极化性: 59.3766 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 6
• 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