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

• ChemBase编号: 335872
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H33N5O3/c33-27(24-7-4-18-34-24)28-14-12-25-29-30-26-13-15-31(16-17-32(25)26)19-21-8-10-23(11-9-21)35-20-22-5-2-1-3-6-22/h1-3,5-6,8-11,24H,4,7,12-20H2,(H,28,33)
• InChIKey: CCGQDTGWKLMDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
• 别名: N-(2-{7-[4-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.899109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29938424
• LogD (pH = 7.4): 1.4672196
• Log P: 2.1877527
• 摩尔折射率: 136.0975 cm^3
• 极化性: 51.8719 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.43
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9