N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 323714
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)NCCN2Cc3c(OC(C2)C)ccc(c3)C)Cc2c(OC1)cccc2
• Canonical SMILES: CC1CN(CCNC(=O)C2COc3c(C2)cccc3)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C23H28N2O3/c1-16-7-8-22-19(11-16)14-25(13-17(2)28-22)10-9-24-23(26)20-12-18-5-3-4-6-21(18)27-15-20/h3-8,11,17,20H,9-10,12-15H2,1-2H3,(H,24,26)
• InChIKey: LMDATTPZGPLQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.520786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6168674
• LogD (pH = 7.4): 3.174269
• Log P: 3.439335
• 摩尔折射率: 109.8225 cm^3
• 极化性: 42.72787 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4