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

• ChemBase编号: 828380
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cscc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H25N5O2S/c24-18(15-2-1-10-25-15)19-6-3-16-20-21-17-4-7-22(8-9-23(16)17)12-14-5-11-26-13-14/h5,11,13,15H,1-4,6-10,12H2,(H,19,24)
• InChIKey: RLEMMADUTJKTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(3-thienylmethyl)-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: 14.77393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.064606
• LogD (pH = 7.4): -0.3004757
• Log P: 0.40139273
• 摩尔折射率: 102.1275 cm^3
• 极化性: 38.46273 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6