7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 486010
• 分子式: C24H22ClNO3S
• 平均质量: 439.95438
• 单一同位素质量: 439.10089225
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCc2ccsc2)c2c(c1)CN(CCO2)C(=O)C1CC1
• InChI: InChI=1S/C24H22ClNO3S/c25-21-3-1-2-18(11-21)19-10-20-13-26(24(27)17-4-5-17)7-8-28-23(20)22(12-19)29-14-16-6-9-30-15-16/h1-3,6,9-12,15,17H,4-5,7-8,13-14H2
• InChIKey: MKDJVCULDZMAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(cyclopropylcarbonyl)-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1906505
• LogD (pH = 7.4): 5.190651
• Log P: 5.190651
• 摩尔折射率: 118.8879 cm^3
• 极化性: 47.202263 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.04
• LOG S: -6.38
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5