N-(butan-2-yl)-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]benzamide

• ChemBase编号: 211590
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NC(CC)C)cc1
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C31H30N4O4/c1-4-18(2)32-29(36)19-12-14-21(15-13-19)34-30(37)26-17-24-23-10-5-6-11-25(23)33-27(24)28(35(26)31(34)38)20-8-7-9-22(16-20)39-3/h5-16,18,26,28,33H,4,17H2,1-3H3,(H,32,36)/t18?,26-,28?/m0/s1
• InChIKey: JVHPLFNEWFWBEH-YBTNAAQZSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-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]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-(sec-butyl)benzamide

登记号

• PubChem SID: 164267500
• PubChem CID: 16403953

理论计算性质

• Acid pKa: 12.918178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.646961
• LogD (pH = 7.4): 4.6469603
• Log P: 4.6469617
• 摩尔折射率: 147.6611 cm^3
• 极化性: 57.571045 Å^3
• 极化表面积: 94.74 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

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