5-(2-ethylpyrimidine-5-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 486911
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cnc(nc2)CC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21N3O3/c1-3-16-19-10-14(11-20-16)18(22)21-8-5-9-24-17-13(12-21)6-4-7-15(17)23-2/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3
• InChIKey: PMEGRHVUJWARDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpyrimidine-5-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(2-ethylpyrimidine-5-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(2-ethyl-5-pyrimidinyl)carbonyl]-10-methoxy-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): 1.6857294
• LogD (pH = 7.4): 1.6857413
• Log P: 1.6857414
• 摩尔折射率: 91.2808 cm^3
• 极化性: 34.41993 Å^3
• 极化表面积: 64.55 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: 1.01
• LOG S: -2.45
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3