2-[(15S)-12,14-dioxo-10-phenyl-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: 215207
• 分子式: C33H33N5O4
• 平均质量: 563.64622
• 单一同位素质量: 563.25325456
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: O=C1N(c2ccccc2C(=O)NCCCN2CCOCC2)C(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C33H33N5O4/c39-31(34-15-8-16-36-17-19-42-20-18-36)24-12-5-7-14-27(24)38-32(40)28-21-25-23-11-4-6-13-26(23)35-29(25)30(37(28)33(38)41)22-9-2-1-3-10-22/h1-7,9-14,28,30,35H,8,15-21H2,(H,34,39)/t28-,30?/m0/s1
• InChIKey: RXSKIVQIACDYMW-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-phenyl-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)-12,14-dioxo-10-phenyl-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: 164271117
• PubChem CID: 16405829

理论计算性质

• Acid pKa: 12.893464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.911987
• LogD (pH = 7.4): 3.2382138
• Log P: 3.3688314
• 摩尔折射率: 159.4655 cm^3
• 极化性: 62.071907 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