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

• ChemBase编号: 577852
• 分子式: C28H30ClNO4S
• 平均质量: 512.0601
• 单一同位素质量: 511.15840713
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H30ClNO4S/c1-28(2)15-21(6-9-34-28)27(31)30-8-10-32-26-23(16-30)12-22(20-4-3-5-24(29)13-20)14-25(26)33-17-19-7-11-35-18-19/h3-5,7,11-14,18,21H,6,8-10,15-17H2,1-2H3
• InChIKey: XHYPVBAYKIKTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5290112
• LogD (pH = 7.4): 5.529012
• Log P: 5.529012
• 摩尔折射率: 139.2964 cm^3
• 极化性: 55.262135 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -7.3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5