N-[(4-phenyloxan-4-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 467458
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCC1(c2ccccc2)CCOCC1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-23(26-18-25(12-16-31-17-13-25)19-8-2-1-3-9-19)22-20-10-4-5-11-21(20)27-24(28-22)29-14-6-7-15-29/h1-3,8-9H,4-7,10-18H2,(H,26,30)
• InChIKey: STRAQCJPYVJTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9621305
• LogD (pH = 7.4): 3.9622893
• Log P: 3.9622912
• 摩尔折射率: 123.086 cm^3
• 极化性: 46.244083 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5