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

• ChemBase编号: 407049
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H29N5O2S/c1-15-2-3-17(28-15)14-24-9-5-19-23-22-18(25(19)11-10-24)4-8-21-20(26)16-6-12-27-13-7-16/h2-3,16H,4-14H2,1H3,(H,21,26)
• InChIKey: ZXMQXNQFFZQYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-(2-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.464755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6825874
• LogD (pH = 7.4): 0.075543605
• Log P: 1.1570666
• 摩尔折射率: 111.9789 cm^3
• 极化性: 42.055172 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -3.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6