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

• ChemBase编号: 215698
• 分子式: C33H32ClN5O4
• 平均质量: 598.09128
• 单一同位素质量: 597.21428221
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C33H32ClN5O4/c34-22-8-5-7-21(19-22)30-29-25(23-9-1-3-11-26(23)36-29)20-28-32(41)39(33(42)38(28)30)27-12-4-2-10-24(27)31(40)35-13-6-14-37-15-17-43-18-16-37/h1-5,7-12,19,28,30,36H,6,13-18,20H2,(H,35,40)/t28-,30?/m0/s1
• InChIKey: BNZPDENCVXRJMM-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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-[3-(morpholin-4-yl)propyl]benzamide

登记号

• PubChem SID: 164271608
• PubChem CID: 16406260

理论计算性质

• Acid pKa: 12.89346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5160317
• LogD (pH = 7.4): 3.8422585
• Log P: 3.972876
• 摩尔折射率: 164.2703 cm^3
• 极化性: 63.93573 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 7
• 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