N-(3-butoxypropyl)-2-[(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]benzamide

• ChemBase编号: 215094
• 分子式: C34H36N4O5
• 平均质量: 580.67344
• 单一同位素质量: 580.26857027
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H36N4O5/c1-3-4-18-43-19-10-17-35-32(39)25-14-6-8-16-28(25)38-33(40)29-21-26-24-13-5-7-15-27(24)36-30(26)31(37(29)34(38)41)22-11-9-12-23(20-22)42-2/h5-9,11-16,20,29,31,36H,3-4,10,17-19,21H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: XJADWXTZWPXFLJ-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxypropyl)-2-[(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]benzamide
• IUPAC传统名: N-(3-butoxypropyl)-2-[(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]benzamide

登记号

• PubChem SID: 164271004
• PubChem CID: 16405734

理论计算性质

• Acid pKa: 12.893425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6879396
• LogD (pH = 7.4): 4.687938
• Log P: 4.6879396
• 摩尔折射率: 163.7522 cm^3
• 极化性: 63.789684 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 11
• 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