7-chloro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 428513
• 分子式: C20H24ClNO4
• 平均质量: 377.86186
• 单一同位素质量: 377.13938593
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CC(C)Oc3c(C2)cc(Cl)cc3)cc(c1OC)OC
• InChI: InChI=1S/C20H24ClNO4/c1-13-10-22(12-15-9-16(21)5-6-17(15)26-13)11-14-7-18(23-2)20(25-4)19(8-14)24-3/h5-9,13H,10-12H2,1-4H3
• InChIKey: BTFVEVGWJGTIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-2-methyl-4-(3,4,5-trimethoxybenzyl)-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): 2.9169822
• LogD (pH = 7.4): 3.8171487
• Log P: 3.8575253
• 摩尔折射率: 102.3207 cm^3
• 极化性: 40.018353 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.2
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2