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

• ChemBase编号: 705773
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n12c(nnc1CCNC(=O)C1Cc3c(OC1)c(OC)ccc3)CCNCC2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C19H25N5O3/c1-26-15-4-2-3-13-11-14(12-27-18(13)15)19(25)21-8-6-17-23-22-16-5-7-20-9-10-24(16)17/h2-4,14,20H,5-12H2,1H3,(H,21,25)
• InChIKey: ZBVSGHWGYGXKOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.7119 cm^3
• 极化性: 38.61664 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.185492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.220002
• LogD (pH = 7.4): -1.7421951
• Log P: -0.18584436

Provided by Chembridge

• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.21