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

• ChemBase编号: 840939
• 分子式: C18H29N5O4S
• 平均质量: 411.51896
• 单一同位素质量: 411.19402543
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)COC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C18H29N5O4S/c1-13(2)17(21-28(4,24)25)18-20-19-16-7-8-22(9-10-23(16)18)11-14-5-6-15(27-14)12-26-3/h5-6,13,17,21H,7-12H2,1-4H3
• InChIKey: ATJCRINCRJRSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2320669
• LogD (pH = 7.4): -0.6009248
• Log P: -0.2523714
• 摩尔折射率: 107.5086 cm^3
• 极化性: 41.537952 Å^3
• 极化表面积: 102.49 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: 9
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.04
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5