N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

• ChemBase编号: 459549
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(cc1)OC)CNC(=O)C(CC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2CNC(=O)C(CC)C
• InChI: InChI=1S/C22H31N5O2/c1-4-17(2)22(28)23-16-21-25-24-20-11-13-26(14-15-27(20)21)12-5-6-18-7-9-19(29-3)10-8-18/h5-10,17H,4,11-16H2,1-3H3,(H,23,28)/b6-5+
• InChIKey: BKXGCXXVOBDNFD-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• IUPAC传统名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• 别名: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.54218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13580047
• LogD (pH = 7.4): 1.7529768
• Log P: 2.080641
• 摩尔折射率: 117.1668 cm^3
• 极化性: 43.99116 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6