1-[2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 500322
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12Cc3c(OCc2ncnc1NCCN1CC(C(=O)N)CCC1)cccc3
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H25N5O2/c21-19(26)15-5-3-8-25(11-15)9-7-22-20-16-10-14-4-1-2-6-18(14)27-12-17(16)23-13-24-20/h1-2,4,6,13,15H,3,5,7-12H2,(H2,21,26)(H,22,23,24)
• InChIKey: JOQVAJNCKIDRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.687555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5073727
• LogD (pH = 7.4): 0.2557502
• Log P: 1.3245131
• 摩尔折射率: 105.5316 cm^3
• 极化性: 39.560177 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.18
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5