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]-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 215619
• 分子式: C34H35N5O5
• 平均质量: 593.6722
• 单一同位素质量: 593.26381925
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCCCN2CCOCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C34H35N5O5/c1-43-25-7-4-6-23(20-25)31-30-27(26-8-2-3-9-28(26)36-30)21-29-33(41)38(34(42)39(29)31)24-12-10-22(11-13-24)32(40)35-14-5-15-37-16-18-44-19-17-37/h2-4,6-13,20,29,31,36H,5,14-19,21H2,1H3,(H,35,40)/t29-,31?/m0/s1
• InChIKey: JBILRVCKKHTDRO-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 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-[3-(morpholin-4-yl)propyl]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-[3-(morpholin-4-yl)propyl]benzamide

登记号

• PubChem SID: 164271529
• PubChem CID: 16406191

理论计算性质

• Acid pKa: 12.916295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7284997
• LogD (pH = 7.4): 3.0733771
• Log P: 3.2111602
• 摩尔折射率: 165.9287 cm^3
• 极化性: 64.58613 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 8
• 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