N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

• ChemBase编号: 512646
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCC2c3c(CCO2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H32N4O/c1-18-9-10-22-19(2)28-26(29-24(22)16-18)30-13-5-7-21(11-14-30)27-17-25-23-8-4-3-6-20(23)12-15-31-25/h3-4,6,8-10,16,21,25,27H,5,7,11-15,17H2,1-2H3
• InChIKey: DMGVOVRHWDSWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(4,7-dimethyl-2-quinazolinyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.446433
• LogD (pH = 7.4): 2.6402395
• Log P: 4.794958
• 摩尔折射率: 126.2447 cm^3
• 极化性: 49.447372 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.34
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4