2-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 386490
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(Cc3nc4c(c(n3)C)CCCC4)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H21N5O/c1-3-13-10-16(24-22-13)18-19-8-9-23(18)11-17-20-12(2)14-6-4-5-7-15(14)21-17/h8-10H,3-7,11H2,1-2H3
• InChIKey: HBURZKPNAHPHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-{[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• 别名: 2-{[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0172014
• LogD (pH = 7.4): 3.0579724
• Log P: 3.0585196
• 摩尔折射率: 101.9865 cm^3
• 极化性: 34.827724 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.41
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4