N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide

• ChemBase编号: 347535
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1c(O)cccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccccc1O)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H29N5O3/c1-16(2)14-18(24-23(30)20-8-5-13-31-20)22-26-25-21-9-10-27(11-12-28(21)22)15-17-6-3-4-7-19(17)29/h3-8,13,16,18,29H,9-12,14-15H2,1-2H3,(H,24,30)
• InChIKey: FLMVCIGUARIARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC传统名: N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• 别名: N-{1-[7-(2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 8.168974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60909706
• LogD (pH = 7.4): 1.0687418
• Log P: 1.6714667
• 摩尔折射率: 119.7924 cm^3
• 极化性: 44.82764 Å^3
• 极化表面积: 96.42 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: 2
• Log P: 1.5
• LOG S: -4.02
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6