N-(3-butoxypropyl)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 203211
• 分子式: C29H34N4O5
• 平均质量: 518.60406
• 单一同位素质量: 518.25292021
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C29H34N4O5/c1-4-5-16-38-17-8-14-30-26(34)21-9-6-7-10-24(21)33-27(35)29(2)25-20(13-15-32(29)28(33)36)22-18-19(37-3)11-12-23(22)31-25/h6-7,9-12,18,31H,4-5,8,13-17H2,1-3H3,(H,30,34)/t29-/m0/s1
• InChIKey: BSBWUCGUJANHAF-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxypropyl)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-(3-butoxypropyl)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164259121
• PubChem CID: 16400601

理论计算性质

• Acid pKa: 14.087061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3364651
• LogD (pH = 7.4): 3.3364654
• Log P: 3.3364654
• 摩尔折射率: 144.1827 cm^3
• 极化性: 56.04366 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds