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

• ChemBase编号: 507233
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1C)c1cnc(N2Cc3c(OCCC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-21-19(26-22-13)14-7-8-17(20-11-14)23-9-4-10-25-18-15(12-23)5-3-6-16(18)24-2/h3,5-8,11H,4,9-10,12H2,1-2H3
• InChIKey: XFNYFCOURXTTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-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): 3.1088915
• LogD (pH = 7.4): 3.1841404
• Log P: 3.1851938
• 摩尔折射率: 109.4207 cm^3
• 极化性: 37.152145 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 3