6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 488553
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(onc2C)C)Cc2cc(OC)ccc2)nc(sc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C24H28N4O5S/c1-15-21(16(2)33-26-15)13-32-20-10-27(9-18-6-5-7-19(8-18)31-4)23(29)12-28(11-20)24(30)22-14-34-17(3)25-22/h5-8,14,20H,9-13H2,1-4H3
• InChIKey: YALYWNOTPJCTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3853191
• LogD (pH = 7.4): 1.3853569
• Log P: 1.3853574
• 摩尔折射率: 127.5234 cm^3
• 极化性: 48.091507 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.54
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6