(11S)-N-(3-butoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 210996
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCCOCCCC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-3-14-32-15-8-13-27-25(30)22-16-20-17-9-6-7-12-21(17)28-23(20)24-18-10-4-5-11-19(18)26(31)29(22)24/h4-7,9-12,22,24,28H,2-3,8,13-16H2,1H3,(H,27,30)/t22-,24?/m0/s1
• InChIKey: PSYTVKXXXFABSL-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-(3-butoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-(3-butoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164266906
• PubChem CID: 16403596

理论计算性质

• Acid pKa: 14.101601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3089137
• LogD (pH = 7.4): 3.3089135
• Log P: 3.3089137
• 摩尔折射率: 124.3721 cm^3
• 极化性: 48.648952 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 8
• 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