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

• ChemBase编号: 379358
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C24H29N5O4/c1-31-17-19-9-10-21(33-19)24(30)25-16-23-27-26-22-11-13-28(14-15-29(22)23)12-5-7-18-6-3-4-8-20(18)32-2/h3-10H,11-17H2,1-2H3,(H,25,30)/b7-5+
• InChIKey: BVMACBYORSLZIV-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6167043
• LogD (pH = 7.4): 0.8832525
• Log P: 1.1027491
• 摩尔折射率: 127.8704 cm^3
• 极化性: 47.273712 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.5
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7