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

• ChemBase编号: 819586
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C20H27N5O3/c26-20(17-6-3-15-28-17)21-9-7-18-22-23-19-8-11-24(12-13-25(18)19)10-1-4-16-5-2-14-27-16/h1-2,4-5,14,17H,3,6-13,15H2,(H,21,26)/b4-1+
• InChIKey: VMRIDTWOQKMSPH-DAFODLJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9973755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2203256
• LogD (pH = 7.4): 0.14500418
• Log P: 0.29111308
• 摩尔折射率: 107.7312 cm^3
• 极化性: 40.182068 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: -0.62
• LOG S: -2.87
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7