N-(3-methyl-1-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide

• ChemBase编号: 505332
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nn1)CCN(C/C(=C/C)/C)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C)\C
• InChI: InChI=1S/C21H31N5O2/c1-5-16(4)14-25-9-8-19-23-24-20(26(19)11-10-25)17(13-15(2)3)22-21(27)18-7-6-12-28-18/h5-7,12,15,17H,8-11,13-14H2,1-4H3,(H,22,27)/b16-5+
• InChIKey: VREPFKMYUSXGDU-FZSIALSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.3171 cm^3
• 极化性: 41.74646 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07412194
• LogD (pH = 7.4): 1.7958809
• Log P: 2.3143742

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.1