N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 567716
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c2c(c(nc1CNC(=O)C1Cc3c(OCC1)cccc3)C)CCCC2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O2/c1-14-17-7-3-4-8-18(17)24-20(23-14)13-22-21(25)16-10-11-26-19-9-5-2-6-15(19)12-16/h2,5-6,9,16H,3-4,7-8,10-13H2,1H3,(H,22,25)
• InChIKey: UYWFVUNHQVZLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.126718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1214914
• LogD (pH = 7.4): 3.1216257
• Log P: 3.121628
• 摩尔折射率: 100.4291 cm^3
• 极化性: 38.579697 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.61
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3