N-(1-{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-methylfuran-3-carboxamide

• ChemBase编号: 787261
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2C(NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C24H29N5O3/c1-17(25-24(30)21-11-16-32-18(21)2)23-27-26-22-10-13-28(14-15-29(22)23)12-4-5-19-6-8-20(31-3)9-7-19/h4-9,11,16-17H,10,12-15H2,1-3H3,(H,25,30)/b5-4+
• InChIKey: SNSBCCQUNWYOFE-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-methylfuran-3-carboxamide
• IUPAC传统名: N-(1-{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-methylfuran-3-carboxamide
• 别名: N-(1-{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-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26715946
• LogD (pH = 7.4): 1.8578323
• Log P: 2.1552958
• 摩尔折射率: 126.1919 cm^3
• 极化性: 46.488316 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.74
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6