N-(1-{7-[(3-methoxyphenyl)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: 395831
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C24H31N5O3/c1-17(2)14-20(25-24(30)21-8-5-13-32-21)23-27-26-22-9-10-28(11-12-29(22)23)16-18-6-4-7-19(15-18)31-3/h4-8,13,15,17,20H,9-12,14,16H2,1-3H3,(H,25,30)
• InChIKey: MRPYXJUIJQZNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-(3-methoxybenzyl)-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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.34
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.13212566
• LogD (pH = 7.4): 1.8853207
• Log P: 2.5199301
• 摩尔折射率: 124.2747 cm^3
• 极化性: 46.735554 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.983333
• 质子受体: 5