3-(2-ethyl-1H-imidazol-1-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propan-1-one

• ChemBase编号: 417791
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCn2c(ncc2)CC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C19H25N3O3/c1-3-17-20-9-12-21(17)11-8-18(23)22-10-5-13-25-19-15(14-22)6-4-7-16(19)24-2/h4,6-7,9,12H,3,5,8,10-11,13-14H2,1-2H3
• InChIKey: XEUROHZPRVTAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propan-1-one
• 别名: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5610684
• LogD (pH = 7.4): 1.3580834
• Log P: 1.5550234
• 摩尔折射率: 95.8121 cm^3
• 极化性: 36.910606 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5