N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-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: 351969
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H29N5O4/c28-22(18-2-1-11-29-18)23-7-5-20-24-25-21-6-8-26(9-10-27(20)21)15-16-3-4-17-19(14-16)31-13-12-30-17/h3-4,14,18H,1-2,5-13,15H2,(H,23,28)
• InChIKey: NLWCPUYWYINNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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: 14.872128
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2287872
• LogD (pH = 7.4): -0.47982338
• Log P: 0.13408329
• 摩尔折射率: 115.9791 cm^3
• 极化性: 44.118935 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.75
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6