7-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 856440
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H27N3O3/c1-14-18-5-3-4-6-19(18)25-21(24-14)9-10-23-22(26)16-11-15-7-8-17(27-2)12-20(15)28-13-16/h7-8,12,16H,3-6,9-11,13H2,1-2H3,(H,23,26)
• InChIKey: FOKRTIROKNOUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.8416824
• LogD (pH = 7.4): 2.8420203
• Log P: 2.8420248
• 摩尔折射率: 106.8367 cm^3
• 极化性: 41.1044 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.152638
• 质子受体: 5
• 质子供体: 1