10-methoxy-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 858319
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN1Cc2c(OCCC1)c(OC)ccc2)c1ncccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-24-16-8-4-6-14-12-23(10-5-11-25-18(14)16)13-17-21-19(22-26-17)15-7-2-3-9-20-15/h2-4,6-9H,5,10-13H2,1H3
• InChIKey: XVLSESBRMLDWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5600735
• LogD (pH = 7.4): 2.578145
• Log P: 2.633891
• 摩尔折射率: 107.8614 cm^3
• 极化性: 37.62347 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.78
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 3