10-methoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase编号: 545553
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-13-20-18-15(7-4-10-24(18)22-13)21-19(25)23-9-5-11-27-17-14(12-23)6-3-8-16(17)26-2/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H,21,25)
• InChIKey: GOMLERYXKYERTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC传统名: 10-methoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• 别名: 10-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.098065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5576465
• LogD (pH = 7.4): 2.557705
• Log P: 2.5577908
• 摩尔折射率: 113.1446 cm^3
• 极化性: 37.789547 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 2