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

• ChemBase编号: 823084
• 分子式: C21H22ClN5O4
• 平均质量: 443.88348
• 单一同位素质量: 443.13603189
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C21H22ClN5O4/c1-13(23-21(28)16-3-2-8-29-16)20-25-24-19-4-5-26(6-7-27(19)20)11-14-9-17-18(10-15(14)22)31-12-30-17/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,23,28)
• InChIKey: IUJOJONQZIJUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-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-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-(1-{7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 13.987584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5319723
• LogD (pH = 7.4): 1.1739244
• Log P: 1.6507692
• 摩尔折射率: 114.7096 cm^3
• 极化性: 43.13426 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.55
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5