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}furan-2-carboxamide

• ChemBase编号: 338380
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N5O4/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/h1-4,11,14H,5-10,12-13,15H2,(H,23,28)
• InChIKey: YBMKBZLVUOUAGD-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}furan-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}furan-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}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7579982
• LogD (pH = 7.4): -0.009034545
• Log P: 0.60487217
• 摩尔折射率: 115.3008 cm^3
• 极化性: 43.046715 Å^3
• 极化表面积: 94.65 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: 0.13
• LOG S: -4.06
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6