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

• ChemBase编号: 553833
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(N2C(C(=O)N3Cc4c(OCCC3)c(OC)ccc4)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CCCN1c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C25H28N4O3/c1-17-19-9-3-4-10-20(19)27-25(26-17)29-14-6-11-21(29)24(30)28-13-7-15-32-23-18(16-28)8-5-12-22(23)31-2/h3-5,8-10,12,21H,6-7,11,13-16H2,1-2H3
• InChIKey: MSTREOKPINBMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.975286
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3454278
• LogD (pH = 7.4): 3.3765624
• Log P: 3.3769746
• 摩尔折射率: 123.1885 cm^3
• 极化性: 48.05898 Å^3
• 极化表面积: 67.79 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: 3.89
• LOG S: -5.09
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2