2-[(3-methoxyphenyl)amino]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]butanamide

• ChemBase编号: 752793
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCCc1nc(C)c2c(n1)CCCC2)CC
• InChI: InChI=1S/C22H30N4O2/c1-4-19(25-16-8-7-9-17(14-16)28-3)22(27)23-13-12-21-24-15(2)18-10-5-6-11-20(18)26-21/h7-9,14,19,25H,4-6,10-13H2,1-3H3,(H,23,27)
• InChIKey: WZCPPDMLSSPLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.259109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2753532
• LogD (pH = 7.4): 3.2758448
• Log P: 3.275851
• 摩尔折射率: 111.6733 cm^3
• 极化性: 42.293327 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8