5-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 501148
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(N2C(C(=O)N3Cc4c(OCCC3)c(OC)ccc4)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C27H32N4O4/c1-4-34-20-11-12-22-21(16-20)18(2)28-27(29-22)31-14-6-9-23(31)26(32)30-13-7-15-35-25-19(17-30)8-5-10-24(25)33-3/h5,8,10-12,16,23H,4,6-7,9,13-15,17H2,1-3H3
• InChIKey: VUHTZRFXHINQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[1-(6-ethoxy-4-methyl-2-quinazolinyl)prolyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 18.975286
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.540718
• LogD (pH = 7.4): 3.5756469
• Log P: 3.5761113
• 摩尔折射率: 134.4003 cm^3
• 极化性: 52.415237 Å^3
• 极化表面积: 77.02 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: 6
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.79
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 2