10-methoxy-5-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 604583
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2Cc3c(OCCC2)c(OC)ccc3)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H26N4O2/c1-14-22-17-8-10-21-9-7-16(17)20(23-14)24-11-4-12-26-19-15(13-24)5-3-6-18(19)25-2/h3,5-6,21H,4,7-13H2,1-2H3
• InChIKey: PKVOLDYLIRNKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83258593
• LogD (pH = 7.4): 0.39799285
• Log P: 2.5225077
• 摩尔折射率: 103.259 cm^3
• 极化性: 38.869335 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 2