9-methoxy-7-(3-methoxyphenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 550106
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1csc(n1)C)c1cccc(c1)OC
• InChI: InChI=1S/C22H22N2O4S/c1-14-23-19(13-29-14)22(25)24-7-8-28-21-17(12-24)9-16(11-20(21)27-3)15-5-4-6-18(10-15)26-2/h4-6,9-11,13H,7-8,12H2,1-3H3
• InChIKey: FKABCNNKNNFIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.166103
• LogD (pH = 7.4): 3.1661057
• Log P: 3.1661057
• 摩尔折射率: 111.3763 cm^3
• 极化性: 43.75091 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.67
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2