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

• ChemBase编号: 415204
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(C(=O)NCCc2nc3c(c(n2)C)CCCC3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H27N3O3/c1-14-17-7-3-4-8-18(17)25-20(24-14)10-11-23-22(26)16-12-15-6-5-9-19(27-2)21(15)28-13-16/h5-6,9,16H,3-4,7-8,10-13H2,1-2H3,(H,23,26)
• InChIKey: PQUNLQVJPNABTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162502
• 质子受体: 5
• 质子供体: 1
• 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: 41.10592 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.49
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5