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

• ChemBase编号: 543824
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H29N5O5/c1-31-16-19-5-6-20(33-19)23(30)24-14-22-26-25-21-7-8-27(9-10-28(21)22)15-17-3-2-4-18(13-17)32-12-11-29/h2-6,13,29H,7-12,14-16H2,1H3,(H,24,30)
• InChIKey: LXYQUNGMUIAFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[3-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.701708
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6315598
• LogD (pH = 7.4): -0.87133825
• Log P: -0.19726852
• 摩尔折射率: 123.8441 cm^3
• 极化性: 46.260246 Å^3
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -0.71
• LOG S: -3.65
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 9