N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

• ChemBase编号: 586148
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H29N5O4/c1-15(22-20(27)6-10-28-2)21-24-23-19-5-7-25(8-9-26(19)21)14-16-3-4-17-18(13-16)30-12-11-29-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,22,27)
• InChIKey: VLVYLDDJQYYIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
• IUPAC传统名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
• 别名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.874197
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2336872
• LogD (pH = 7.4): -0.49343318
• Log P: 0.08509378
• 摩尔折射率: 113.1867 cm^3
• 极化性: 43.00199 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.67
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6