N-{2-[7-(1-benzothiophen-2-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: 600998
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H27N5O2S/c28-22(18-5-3-13-29-18)23-9-7-20-24-25-21-8-10-26(11-12-27(20)21)15-17-14-16-4-1-2-6-19(16)30-17/h1-2,4,6,14,18H,3,5,7-13,15H2,(H,23,28)
• InChIKey: WFPZENHEOHUJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(1-benzothiophen-2-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-(1-benzothiophen-2-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-(1-benzothien-2-ylmethyl)-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: 14.8230295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2882824
• LogD (pH = 7.4): 0.45328462
• Log P: 1.629415
• 摩尔折射率: 118.1459 cm^3
• 极化性: 45.93006 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: 1.21
• LOG S: -3.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6