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

• ChemBase编号: 397240
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H33N5O3/c33-27(22-11-17-34-18-12-22)28-13-9-25-29-30-26-10-14-31(15-16-32(25)26)20-21-5-4-8-24(19-21)35-23-6-2-1-3-7-23/h1-8,19,22H,9-18,20H2,(H,28,33)
• InChIKey: WHEMJNUMVLKHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-phenoxyphenyl)methyl]-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-phenoxyphenyl)methyl]-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-phenoxybenzyl)-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: 15.383586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33089632
• LogD (pH = 7.4): 1.428752
• Log P: 2.0986116
• 摩尔折射率: 136.2735 cm^3
• 极化性: 51.93277 Å^3
• 极化表面积: 81.51 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: 0.82
• LOG S: -4.51
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8