(8S)-6-[(E)-{[5-(3-nitrophenyl)furan-2-yl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 196897
• 分子式: C25H19N5O5
• 平均质量: 469.44886
• 单一同位素质量: 469.13861873
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1oc(cc1)c1cc([N+](=O)[O-])ccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(o2)c2cccc(c2)[N+](=O)[O-])CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H19N5O5/c31-24-14-29(26-12-17-8-9-23(35-17)15-4-3-5-16(10-15)30(33)34)25(32)22-11-19-18-6-1-2-7-20(18)27-21(19)13-28(22)24/h1-10,12,22,27H,11,13-14H2/b26-12+/t22-/m0/s1
• InChIKey: WVFNIYRPVXJFKC-ORMFSKTFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-{[5-(3-nitrophenyl)furan-2-yl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(E)-{[5-(3-nitrophenyl)furan-2-yl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164252807
• PubChem CID: 6873727

理论计算性质

• Acid pKa: 15.227299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7148962
• LogD (pH = 7.4): 2.7148964
• Log P: 2.7148967
• 摩尔折射率: 126.9636 cm^3
• 极化性: 49.367496 Å^3
• 极化表面积: 127.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds