N-(2-{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}ethyl)-2-methylpropanamide

• ChemBase编号: 313852
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2CCNC(=O)C(C)C
• InChI: InChI=1S/C22H31N5O2/c1-17(2)22(28)23-12-10-20-24-25-21-11-14-26(15-16-27(20)21)13-4-5-18-6-8-19(29-3)9-7-18/h4-9,17H,10-16H2,1-3H3,(H,23,28)/b5-4+
• InChIKey: TXERULZTMMNTJI-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{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}ethyl)-2-methylpropanamide
• 别名: N-(2-{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}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.625991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10705775
• LogD (pH = 7.4): 1.5256017
• Log P: 1.8730851
• 摩尔折射率: 117.2652 cm^3
• 极化性: 43.992096 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: 0.46
• LOG S: -3.91
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6