6-{[(2S,5R)-5-{[ethyl(methyl)amino]methyl}oxolan-2-yl]methyl}-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 584321
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(=O)Nc2c(CN1C)cc(C[C@H]1O[C@@H](CN(CC)C)CC1)cc2
• Canonical SMILES: CCN(C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)CN(C(=O)N2)C)C
• InChI: InChI=1S/C18H27N3O2/c1-4-20(2)12-16-7-6-15(23-16)10-13-5-8-17-14(9-13)11-21(3)18(22)19-17/h5,8-9,15-16H,4,6-7,10-12H2,1-3H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: QZMCRFFDYXORBA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S,5R)-5-{[ethyl(methyl)amino]methyl}oxolan-2-yl]methyl}-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 6-{[(2S,5R)-5-{[ethyl(methyl)amino]methyl}oxolan-2-yl]methyl}-3-methyl-1,4-dihydroquinazolin-2-one
• 别名: 6-[((2S*,5R*)-5-{[ethyl(methyl)amino]methyl}tetrahydrofuran-2-yl)methyl]-3-methyl-3,4-dihydroquinazolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.141122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0956261
• LogD (pH = 7.4): 0.46120614
• Log P: 2.1412122
• 摩尔折射率: 93.9169 cm^3
• 极化性: 35.434155 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5