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

• ChemBase编号: 530697
• 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)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C20H20N4O4/c1-23(12-16-9-14-5-2-3-6-17(14)28-16)19(25)13-24-11-15(10-21-24)22-20(26)18-7-4-8-27-18/h2-8,10-11,16H,9,12-13H2,1H3,(H,22,26)
• InChIKey: HLSYTXCTKWIALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.020579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4153184
• LogD (pH = 7.4): 1.4153253
• Log P: 1.4153353
• 摩尔折射率: 114.118 cm^3
• 极化性: 38.465622 Å^3
• 极化表面积: 89.6 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: 1
• Log P: 2.25
• LOG S: -4.25
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6