N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase编号: 481316
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H20N4O4/c25-19(21-11-18-16-5-2-1-4-14(16)7-9-28-18)13-24-12-15(10-22-24)23-20(26)17-6-3-8-27-17/h1-6,8,10,12,18H,7,9,11,13H2,(H,21,25)(H,23,26)
• InChIKey: XSADXLRPZGJLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC传统名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• 别名: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.018676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2250903
• LogD (pH = 7.4): 1.2250972
• Log P: 1.2251073
• 摩尔折射率: 114.3252 cm^3
• 极化性: 38.401463 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.08
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6