N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide

• ChemBase编号: 641825
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H35N5O3/c1-17(20-4-3-18(2)31-20)6-11-27-12-7-22-26-25-21(28(22)14-13-27)5-10-24-23(29)19-8-15-30-16-9-19/h3-4,17,19H,5-16H2,1-2H3,(H,24,29)
• InChIKey: XUKCNYUQDUBTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-(2-{7-[3-(5-methyl-2-furyl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.498021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8468734
• LogD (pH = 7.4): -0.072635315
• Log P: 0.80042756
• 摩尔折射率: 121.5549 cm^3
• 极化性: 45.71096 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -4.23
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8