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

• ChemBase编号: 467456
• 分子式: C24H28ClN5O3
• 平均质量: 469.96382
• 单一同位素质量: 469.18806746
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN5O3/c25-18-5-3-17(4-6-18)20-8-7-19(33-20)16-29-12-10-23-28-27-22(30(23)14-13-29)9-11-26-24(31)21-2-1-15-32-21/h3-8,21H,1-2,9-16H2,(H,26,31)
• InChIKey: HNJGROFQBNJDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-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-{[5-(4-chlorophenyl)furan-2-yl]methyl}-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-{[5-(4-chlorophenyl)-2-furyl]methyl}-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: 14.645651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6964255
• LogD (pH = 7.4): 1.0750699
• Log P: 1.8524686
• 摩尔折射率: 127.2311 cm^3
• 极化性: 49.457195 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.81
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7