10-methoxy-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 718182
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H24N2O4/c1-25-18-9-4-7-15-13-23(10-5-11-27-19(15)18)21(24)16-12-14-6-3-8-17(14)22-20(16)26-2/h4,7,9,12H,3,5-6,8,10-11,13H2,1-2H3
• InChIKey: YWSPXEWIFCAUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.668989
• LogD (pH = 7.4): 2.6695123
• Log P: 2.669519
• 摩尔折射率: 102.4424 cm^3
• 极化性: 38.86677 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3